Publications

2025

152.

Ruo-Fan Gu, Yue Wang, Meng-Jia Sheng, Ke Wang, Gu-Zhong Chen, Zhi-Wen Qi, Yi-An Zhu^*, Zhen Song^*. COSMO-RS evaluation and UNIFAC model extension for ionic liquids and dimethyl carbonate/methanol systems. 2025, Under review.

151.

Jing-Peng Zhang, Ning Zhou, Ming Lei, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. On the importance of thermodynamic consistency to DFT-based microkinetic analysis of complex heterogeneous reactions with multiple pathways. Chemical Engineering Science, 2025, 317: 122078.

150.

Xiang-Long Hu, Rui Zhang, Ming Lei, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Universal descriptors of propane dehydrogenation activity at atomically dispersed metal-X sites (X = O, S, C, and N): Machine learning-powered inverse catalyst design. ACS Catalysis, 2025, 15(12): 10561-77.

149.

Guo-Dong Lun, Wen-Ting Jia, Zu-Wei Luo, Yue-Qiang Cao^*, Yi-An Zhu, Jing-Hong Zhou^*, Wei Li, Xing-Gui Zhou. Mechanistic insights into deactivation of Cu/SiO₂ catalyst for hydrogenation of dimethyl oxalate to ethylene glycol. Applied Surface Science, 2025, 701: 163248.

148.

Shi-Ning Li, Jun-Tao Yao, Shu-Xin Pang, Jing-Peng Zhang, Shi-Ying Li, Zhi-Cheng Liu, Lu Han, Wei-Bin Fan^*, Ka-Ke Zhu^*, Yi-An Zhu^*. Co particles separated by immiscible Ag on Yttria-stabilized zirconia as durable methane dry reforming catalyst under pressurized conditions. Chinese Journal of Catalysis, 2025, 74: 82-96.

147.

Ke Wang, Ming Lei^*, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. Rational design of perovskite anode materials in solid oxide electrolysis cells: Machine learning-assisted prediction of thermal expansion coefficient. Industrial & Engineering Chemistry Research, 2025, 64(21): 10508-21.

146.

Zheng Zhou, Xin Ren, Yue-Qiang Cao^*, Xiao-Ming Zheng, Jian-Rou Zeng^*, Jing Zhang, Yi-An Zhu, Jing-Hong Zhou^*, Xing-Gui Zhou. Acid-mediated construction of oxygen-free Ir-Re coordination for matching configuration of glycerol to selective hydrogenolysis. Chemical Engineering Journal, 2025, 508: 167906.

145.

Peng-Hao Zhang, Jun-Tao Yao, Yi-An Zhu, Zhi-Cheng Liu^*, Ka-Ke Zhu^*. Cs-promoted Co particles on yttria-stabilized zirconia as coke-tolerance methane dry reforming catalyst under elevated pressure. ChemNanoMat, 2025, 11(1): e202400460.

144.

Zhe-Ru Shi, Lei Wang, Quan-Zheng Deng, Lu Han, Chao-Wei Liu, Tao Liu, Chen-Xin Gong, Wei Deng, Ji-Chang Liu, Yi-An Zhu^*, Xiao-Yun Xiong^*, Ka-Ke Zhu^*. Designing organic structure-directing agent for cost-effective production of multipore MSE zeolite. Fuel, 2025, 381: 133274.

143.

Ruo-Fan Gu, Jia-Hui Chen, Jie Cheng, Gu-Zhong Chen^*, Teng Zhou, Zhi-Wen Qi, Yi-An Zhu, Zhen Song^*. A large extension of the modified UNIFAC model for IL–solute systems by combining hybrid activity coefficient databases. Separation and Purification Technology, 2025, 355: 129665.

2024

142.

Han-Jie Xiao, Hui-Han Zheng, Ming Lei, Jing-Hong Zhou, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. On the catalytic behaviors of Cu/SiO₂ and Cu/γ-Al₂O₃ for dimethyl oxalate hydrogenation from microkinetic analysis including a plug flow reactor model. Journal of Catalysis, 2024, 440: 115822.

141.

Chen-Xin Gong, Ka-Ke Zhu, Ming Lei, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Rational design of organic structure-directing agents for AFX zeolite synthesis from molecular mechanics and molecular dynamics. Industrial & Engineering Chemistry Research, 2024, 63(39): 16770-8.

140.

Ping Hu, Muhammad Zeeshan, Ming-Lei Yang^*, Ming Lei, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Enhanced C-H bond activation by a concerted mechanism: A comparative microkinetic analysis of propane dehydrogenation over single-Pt-doped θ- and γ-Al₂O₃ catalysts. Industrial & Engineering Chemistry Research, 2024, 63(33): 14516-26.

139.

Ping Hu, Ming Lei, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Identifying the active phase on atomically dispersed catalysts for propane dehydrogenation: Positively charged vs metallic transition metals. ACS Catalysis, 2024, 14(11): 8602−18.

138.

Yu-Ao Huang, Gong Cheng, Ming Lei, Ming-Lei Yang, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. Decoding the kinetic complexity of Pt-catalyzed n-butane dehydrogenation by machine learning and microkinetic analysis. ACS Catalysis, 2024, 14(10): 7978−95.

137.

Zi-Hua Niu, Jie Yang, Ze-Yi Zhou, Ming Lei, Zhi-Jun Sui, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. ABO₃ perovskite catalyst screening for chemical looping methane partial oxidation from microkinetic analysis. Chemical Engineering Science, 2024, 292: 119992.

136.

Yue-Xin Wang, Min-Hui Li, Ran Cao, Ming Lei, Zhi-Jun Sui, Xing-Gui Zhou, De Chen,  Yi-An Zhu^*. A machine learning-assisted study of propylene adsorption behaviors on transition metals and alloys: Beyond the Dewar-Chatt-Duncanson model. Chem Catalysis, 2024, 4: 100875.

135.

Ping Hu, Qing-Yu Chang, Wei Zhang, Ming-Lei Yang, Ming Lei, De Chen, Xing-Gui Zhou, Zhi-Jun Sui^*,  Yi-An Zhu^*. Dual Pt atoms stabilized by an optimized coordination environment for propane dehydrogenation. Journal of Catalysis, 2024, 429: 115299.

134.

Guo-Dong Lun, Wei-Qi Yan, Jing-Hong Zhou,  Yi-An Zhu, Wei Li. A DFT study on the formation mechanism of side product 1,2-propanediol in the hydrogenation of dimethyl oxalate over copper catalyst. Journal of Fuel Chemistry and Technology, 2024, 52(4): 553-64.

133.

Lu Dong, Yi-Tong Sun, Yi-Fan Zhou, Zhi-Jun Sui^*, Yun-Sheng Dai^*, Yi-An Zhu, Xing-Gui Zhou. Structure robustness of highly dispersed Pt/Al₂O₃ catalyst for propane dehydrogenation during oxychlorination regeneration process. Catalysts, 2024, 14(1): 48.

132.

Ya-Xin Yu, Gang Wang, Yi-An Zhu^*, Xing-Gui Zhou^*. Mechanistic and microkinetic insights into the stability and activity of Ni₃In catalyst for dry methane reforming. Chemical Engineering Journal, 2024, 479: 146959.

2023

62

131.

Li-Jun Jing, Wei-Qi Yan, Han-Jie Xiao, Ming Lei, Yue-Qiang Cao, Zhi-Jun Sui, Jing-Hong Zhou, Xing-Gui Zhou, De Chen,  Yi-An Zhu^*. Interface-enhanced catalytic performance of TiO₂-supported Cu and Au for dimethyl oxalate hydrogenation: A comparative microkinetic analysis. Chemical Engineering Science, 2023, 281: 119176.

130.

Qing Liu, Yang Liu, Ning Zhou, Peng-Hao Zhang, Zhi-Cheng Liu, Evgeny I. Vovk, Yi-An Zhu^*, Yong Yang^*, Ka-Ke Zhu^*. Realization of high-pressure dry methane reforming by suppressing coke deposition with Co-Rh intermetallic clusters. Applied Catalysis B: Environmental, 2023, 339: 123102.

129.

Xiao-Feng Xu,  Xin Hu, Zu-Wei Luo, Yue-Qiang Cao^*, Yi-An Zhu, Wei Li, Jing-Hong Zhou^*, Xing-Gui Zhou. Engineering an egg-shell structure for the Ag/SiO₂ pellet catalyst for selective hydrogenation of dimethyl oxalate to methyl glycolate. New Journal Chemistry, 2023, 47: 6045-9.

128.

Gong Cheng, Xin-Xin Wang, Shuai-Hui Zhang, Ka-Ke Zhu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. On the product and transition-state shape selectivities in 2-heptene isomerization. Chemical Physics Letters, 2023, 812: 140263.

2022

127.

Guang-Di, Wang, Jia-Wei Jiang, Zhi-Jun Sui^*,  Yi-An Zhu, Xing-Gui Zhou. Kinetic promotion effect of hydrogen and dimethyl disulfide addition on propane dehydrogenation over Pt-Sn-K/Al₂O₃ catalyst. ACS Omega, 2022,7(35): 30773–81.

126.

Zu-Wei Luo, Xiao-Feng Xu, Gui-Lin Dong, Yue-Qiang Cao^*, Shen Hua, Guang-Hua Ye, Yi-An Zhu, Jing-Hong Zhou^*, Wei Li, Xing-Gui Zhou. Regulating mesopore structures of support toward enhanced selective hydrogenation of dimethyl oxalate to methyl glycolate on Ag catalysts. Chemical Engineering Journal, 2022, 450: 138397.

125.

Fang-Cheng Zhao, Huan Yang, Zhi-Jun Sui^*, Yi-An Zhu, De Chen, Xing-Gui Zhou. Self-adaptive structure and catalytic performance of the Pt–Sn/Al₂O₃ propane dehydrogenation catalyst regenerated by dichloroethane oxychlorination. Catalysis Science & Technology, 2022, 12: 7171-81.

124.

Rui-Jia Zhou, Wei-Qi Yan, Yue-Qiang Cao, Jing-Hong Zhou^*, Zhi-Jun Sui, Wei Li, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. Probing the structure sensitivity of dimethyl oxalate partial hydrogenation over Ag nanoparticles: A combined experimental and microkinetic study. Chemical Engineering Science, 2022, 259: 117830.

123.

Rui Zhang, Qing-Yu Chang, Fang Ma, Muhammad Zeeshan, Ming-Lei Yang^*, Zhi-Jun Sui, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. Enhanced catalytic performance of transition metal-doped Cr₂O₃ catalysts for propane dehydrogenation: A microkinetic modeling study. Chemical Engineering Journal, 2022, 446: 136913.

122.

Ya-Lan Wang, Yan-Ying Qi, Jia Yang, Yi-An Zhu, De Chen^*. A new approach of kinetic modeling: Kinetically consistent energy profile and rate expression analysis. Chemical Engineering Journal, 2022, 444: 136685.

121.

Wei-Qi Yan, Rui-Jia Zhou, Li-Jun Jing, Yue-Qiang Cao, Jing-Hong Zhou, Zhi-Jun Sui, Wei Li, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. Computer-aided bimetallic catalyst screening for ester selective hydrogenation. Catalysis Science & Technology, 2022, 12(9): 2761-5.

120.

Hui Chang, Gong Cheng, Ka-Ke Zhu, Zhi-Jun Sui, De Chen, Xing-Gui Zhou, Yi-An Zhu^*. A mechanistic study of oxygen replenishment of reduced perovskites in chemical looping redox reactions. The Journal of Physical Chemistry C, 2022, 126(17): 7431–45.

119.

Zheng Zhou, Xin Ren, Yue-Qiang Cao^*, Yi-An Zhu, Jing-Hong Zhou^*, Xing-Gui Zhou. Mechanistic insights into acid-affected hydrogenolysis of glycerol to 1,3-propanediol over an Ir–Re/SiO₂ catalyst. Chemical Communications, 2022, 58(16): 2694-7.

118.

Wei-Qi Yan, Yi-An Zhu^*, Xing-Gui Zhou, Wei-Kang Yuan. Rational design of heterogeneous catalysts by breaking and rebuilding scaling relations. Chinese Journal of Chemical Engineering, 2022, 41: 22-8. (Invited review)

117.

Jie Yang, Erlend Bjørgum, Hui Chang, Ka-Ke Zhu, Zhi-Jun Sui, Xing-Gui Zhou, Anders Holmen, Yi-An Zhu^*, De Chen^*. On the ensemble requirement of fully selective chemical looping methane partial oxidation over La-Fe-based perovskites. Applied Catalysis B: Environmental, 2022, 301: 120788. (FEB 2022)

2021

116.

Wei Zhang, Hong-Fei Ma, Hai-Zhi Wang, Jia-Wei Jiang, Zhi-Jun Sui^*, Yi-An Zhu, De Chen^*, Xing-Gui Zhou. Tuning partial-charged Pt^δ+ of atomically dispersed Pt catalysts toward superior propane dehydrogenation performance. Catalysis Science & Technology, 2021, 11(24), 7840-3.

115.

Ya-Lan Wang, Xiao-Li Yang, Ling Xiao, Yan-Ying Qi, Jia Yang, Yi-An Zhu^*, Anders Holmen, We-De Xiao, De Chen^*. Descriptor-based microkinetic modeling and catalyst screening for CO hydrogenation. ACS Catalysis, 2021, 11(23): 14545-60.

114.

Ling Xiao, Ping Hu, Zhi-Jun Sui, De Chen, Xing-Gui Zhou, Wei-Kang Yuan, Yi-An Zhu^*. Rational design of intermetallic compound catalysts for propane dehydrogenation from a descriptor-based microkinetic analysis. Journal of Catalysis, 2021, 404: 32-45. (DEC 2021)

113.

Ya-Xin Yu, Jie Yang, Ka-Ke Zhu, Zhi-Jun Sui, De Chen, Yi-An Zhu^*, Xing-Gui Zhou^*. High-throughput screening of alloy catalysts for dry methane reforming. ACS Catalysis, 2021, 11(14): 8881-94. (JUL 16 2021)

112.

Muhammad Zeeshan, Qing-Yu Chang, Jun Zhang, Ping Hu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Effects of oxygen vacancy and Pt doping on the catalytic performance of CeO₂ in propane dehydrogenation: A first-principles study. Chinese Journal of Chemistry, 2021, 39(9): 2391-402. (JUL 2021)

111.

Jie Yang, Hui Chang, Zhi-Jun Sui, Ka-Ke Zhu, Yi-An Zhu^*, Xing-Gui Zhou. Advances in chemical looping methane oxidation. Chemical Industry and Engineering Progress (in Chinese), 2021, 40(4): 1930-49. (Invited review)

110.

Jun Zhang, Rui-Jia Zhou, Qing-Yu Chang, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Tailoring catalytic properties of V₂O₃ to propane dehydrogenation through single-atom doping: A DFT study. Catalysis Today, 2021, 368: 46-57. (MAY 15 2021)

109.

Qing-Yu Chang, Kai-Qi Wang, Zhi-Jun Sui, Xing-Gui Zhou, De Chen,  Wei-Kang Yuan, Yi-An Zhu^*. Rational design of single-atom-doped Ga₂O₃ catalysts for propane dehydrogenation: Breaking through volcano plot by Lewis acid-base interactions. ACS Catalysis, 2021, 11(9): 5135-47. (MAY 7 2021)

108.

Ya-Lan Wang, Ping Hu, Jia Yang, Yi-An Zhu^*, De Chen^*. C-H bond activation in light alkanes: A theoretical perspective. Chemical Society Reviews, 2021, 50(7): 4299-358.  (Inside front cover) (APR 7 2021)

107.

Xiao-Meng Guo, Xiao-Guang Duan, Jun-Yi Ji^*, Xiao-Bin Fan, Yang Li, Feng-Bao Zhang, Guo-Liang Zhang, Yi-An Zhu, Wen-Chao Peng^*, Shao-Bin Wang. Synthesis of nitrogen and sulfur doped graphene on graphite foam for electro-catalytic phenol degradation and water splitting. Journal of Colloid and Interface Science, 2021, 583: 139-48. (FEB 1 2021)

2020

106.

Yan-Ying Qi, Yi-An Zhu, De Chen^*. Mechanism investigation and catalyst screening of high-temperature reverse water gas shift reaction. Green Chemical Engineering, 2020, 1(2): 131-9.

105.

Wei-Qi Yan, Jun-Bo Zhang, Yi-An Zhu^*, Jing-Hong Zhou*, Zhi-Jun Sui, Wei Li, De Chen, Xing-Gui Zhou. Identification of synergistic actions between Cu⁰ and Cu⁺ sites in hydrogenation of dimethyl oxalate from microkinetic analysis. Industrial & Engineering Chemistry Research, 2020, 59(52): 22451-9. (Supplementary journal cover) (Invited article, featured in a Virtual Special Issue) (DEC 30 2020)

104.

Ling Xiao, Yu-Ling Shan, Zhi-Jun Sui, De Chen, Xing-Gui Zhou,  Wei-Kang Yuan, Yi-An Zhu^*. Beyond the reverse Horiuti-Polanyi mechanism in propane dehydrogenation over Pt catalysts. ACS Catalysis, 2020, 10(24): 14887-902. (Supplementary journal cover)  (DEC 18 2020)

103.

Zhong-Xian Liu, Fei-Fan Gao, Yi-An Zhu, Zhi-Cheng Liu, Zhi-Jun Sui, Ka-Ke Zhu^*, Xing-Gui Zhou. Bi-reforming of methane with steam and CO2 under pressurized conditions on a durable Ir-Ni/MgAl₂O₄ catalyst. Chemical Communications, 2020, 56(88): 13536-9. (NOV 14 2020).

102.

Wei Zhang, Hai-Zhi Wang, Jia-Wei Jiang, Zhi-Jun Sui^*, Yi-An Zhu, De Chen^*, Xing-Gui Zhou. Size dependence of Pt catalysts for propane dehydrogenation: From atomically dispersed to nano particles. ACS Catalysis, 2020, 10(21): 12932-42. (NOV 6 2020)

101.

Ya-Lan Wang, Hong-Min Wang, Anh Hoang Dam, Ling Xiao, Yan-Ying Qi, Jun-Tian Niu, Jia Yang, Yi-An Zhu^*, Anders Holmen, De Chen^*. Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis. Catalysis Today, 2020, 355: 139-47 (SEP 15 2020).

100.

Fang Ma, Qing-Yu Chang, Qiang Yin, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Rational screening of single-atom-doped ZnO catalysts for propane dehydrogenation from microkinetic analysis. Catalysis Science & Technology, 2020, 10(15): 4938-51. (Inside front cover) (AUG 7 2020)

99.

Shuai-Hui Zhang, Chuan-Ming Wang^*, Xing-Gui Zhou, Yi-An Zhu^*. Elucidating the methanol conversion in H-SAPO-5 from first principles: Nature of hydrocarbon pool and scission style. Molecular Catalysis, 2020, 490: 110948. (JUL 2020)

98.

Qing-Yu Chang, Kai-Qi Wang, Ping Hu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Wei-Kang Yuan, Yi-An Zhu^*. Dual-function catalysis in propane dehydrogenation over Pt₁-Ga₂O₃ catalyst: Insights from a microkinetic analysis. AIChE Journal, 2020, 66(7): e16232. (JUL 2020)

97.

Ting-Ting Zhang, Zhong-Xian Liu, Yi-An Zhu, Zhi-Cheng Liu, Zhi-Jun Sui, Ka-Ke Zhu^*. Dry reforming of methane on Ni-Fe-MgO catalysts: Influence of Fe on carbon-resistant property and kinetics. Applied Catalysis B: Environmental, 2020, 264: 118497. (MAY 5 2020).

96.

Qian Li, Yun-Xiang Deng, Yi-An Zhu^*, Yang Li, Zhi-Jun Sui, De Chen, Wei-Kang Yuan. Structural stability of Lanthanum-based oxygen-deficient perovskites in redox catalysis: A density functional theory study. Catalysis Today, 2020, 347: 142-9. (MAY 1 2020)

95.

Ya-Lan Wang, Xin-Xin Wang, Yi-An Zhu^*, Ka-Ke Zhu^*, De Chen, Xing-Gui Zhou. Shape selectivity in acidic zeolite catalyzed 2-pentene skeletal isomerization from first principles. Catalysis Today, 2020, 347: 115-23. (MAY 1 2020)

94.

Kai-Qi Wang, Muhammad Zeeshan, Jin-Ming Han, Ping Hu, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou. Catalytic performance of Pt-Ga and Ga-Mo bimetallic catalysts in propane dehydrogenation. Natural Gas Chemical Industry (in Chinese), 2020, 45(2): 5-10. (APR 25 2020)

93.

Jun-Tian Niu^*, Ya-Lan Wang, Yan-Ying Qi, Anh H. Dam, Hong-Min Wang, Yi-An Zhu, Anders Holmen, Jingyu Ran, De Chen^*. New mechanism insights into methane steam reforming on Pt/Ni from DFT and experimental kinetic study. Fuel, 2020,  266: 117143. (APR 15 2020).

92.

Hui Chang, Erlend Bjørgum, Oana Mihai, Jie Yang, Hilde Lea Lein, Tor Grande, Steinar Raaen, Yi-An Zhu^*, Anders Holmen, De Chen^*. Effects of oxygen mobility in La-Fe-based perovskites on the catalytic activity and selectivity of methane oxidation. ACS Catalysis, 2020, 10(6): 3707-19. (Supplementary journal cover) (MAR 20 2020)

91.

Ya-Lan Wang, Ling Xiao, Yan-Ying Qi, Jia Yang, Yi-An Zhu^*, De Chen^*. Insight into size- and metal-dependent activity and the mechanism for steam methane re-forming in nanocatalysis. The Journal of Physical Chemistry C, 2020, 124(4): 2501-12. (JAN 30 2020)

2019

90.

Wen Zhang, Yang Li, Xiao-Bin Fan, Feng-Bao Zhang, Guo-Liang Zhang, Yi-An Zhu, Wen-Chao Peng^*, Shao-Bin Wang, Xiao-Guang Duan. Synergy of nitrogen doping and structural defects on hierarchically porous carbons toward catalytic oxidation via a non-radical pathway. Carbon, 2019, 155: 268-78. (DEC 2019)

89.

Ling Xiao, Fang Ma, Yi-An Zhu^*, Zhi-Jun Sui, Jing-Hong Zhou, Xing-Gui Zhou, De Chen, Wei-Kang Yuan. Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis. Chemical Engineering Journal, 2019, 377: 120049. (DEC 1 2019)

88.

Yang Li, Wei Cheng, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Wei-Kang Yuan, Yi-An Zhu^*. Origin of chemisorption energy scaling relations over perovskite surfaces. The Journal of Physical Chemistry C, 2019, 123(46): 28275-83. (NOV 21 2019)

87.

Xiao-Guang Duan, Jian Kang, Wen-Jie Tian, Hua-Yang Zhang, Shih-Hsin Ho, Yi-An Zhu, Zhi-Min Ao, Hong-Qi Sun, Shao-Bin Wang^*. Interfacial-engineered cobalt@carbon hybrids for synergistically boosted evolution of sulfate radicals toward green oxidation. Applied Catalysis B: Environmental, 2019, 256: 117795. (NOV 5 2019)

86.

Wei-Qi Yan, Jun-Bo Zhang, Ling Xiao, Yi-An Zhu^*, Yue-Qiang Cao, Jing-Hong Zhou^*, Zhi-Jun Sui, Wei Li, Xing-Gui Zhou. Toward rational catalyst design for partial hydrogenation of dimethyl oxalate to methyl glycolate: A descriptor-based microkinetic analysis. Catalysis Science & Technology, 2019, 9(20): 5763-73. (OCT 21 2019)

85.

Ya-Lan Wang, Ling Xiao, Yan-Ying Qi, Mehdi Mahmoodinia, Xiang Feng, Jia Yang, Yi-An Zhu^*, De Chen^*. Towards rational catalyst design: Boosting the rapid prediction of transition-metal activity by improved scaling relations. Physical Chemistry Chemical Physics, 2019, 21(35), 19269-80. (SEP 21 2019)

84.

Wei Zhang, Jing Lei, Zhi-Jun Sui^*, Ka-Ke Zhu, Yi-An Zhu, Xing-Gui Zhou. Thermal stability of nanoparticle supported on Al₂O₃ with different morphologies. Materials Research Express, 2019, 6(9), 095064. (SEP 2019)

83.

Qiang Yin, Fang Ma, Yan Zhou, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Size-dependent segregation preference in single-atom alloys of late transition metals: Effects of magnetism, electron correlation, and geometrical strain. The Journal of Physical Chemistry C, 2019, 123(30): 18417-24. (AUG 1 2019)

82.

Qian Li, Qiang Yin, Ya-Shan Zheng, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Insights into hydrogen transport behavior on perovskite surfaces: Transition from the Grotthuss mechanism to the vehicle mechanism. Langmuir, 2019, 35(30): 9962-9.  (Supplementary journal cover) (JUL 30 2019)

81.

Yang Li, Jie Yang, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, De Chen, Wei-Kang Yuan. Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles. Physical Chemistry Chemical Physics, 2019, 21(24): 12859-71. (2019 HOT PCCP article) (PCCP Editor’s Choice) (JUN 28 2019)

80.

Qing-Yu Chang, Qiang Yin, Fang Ma, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, De Chen,  Wei-Kang Yuan. Tuning adsorption and catalytic properties of α-Cr₂O₃ and ZnO in propane dehydrogenation by creating oxygen vacancy and doping single Pt atom: A comparative first-principles study.  Industrial & Engineering Chemistry Research, 2019, 58(24): 10199-209. (JUN 19 2019)

79.

Yang Li, Ya-Shan Zheng, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, De Chen,  Wei-Kang Yuan. BEEF-vdW+U method applied to perovskites: Thermodynamic, structural, electronic, and magnetic properties. Journal of Physics: Condensed Matter, 2019, 31(14): 145901. (APR 10 2019)

78.

De-Qian Zeng^*, Ting Zhou, Wee-Jun Ong^*, Ming-Da Wu, Xiao-Guang Duan, Wan-Jie Xu, Yuan-Zhi Chen^*, Yi-An Zhu, Dong-Liang Peng. Sub-5 nm ultrafine FeP nanodots as efficient co-catalysts modified porous g-C₃N₄ for precious-metal-free photocatalytic hydrogen evolution under visible light. ACS Applied Materials & Interfaces, 2019, 11(6): 5651-60. (FEB 13 2019)

77.

Hai-Zhi Wang, Wei Zhang, Jia-Wei Jiang, Zhi-Jun Sui^*, Yi-An Zhu, Guang-Hua Ye, De Chen, Xing-Gui Zhou, Wei-Kang Yuan. The role of H₂S addition on Pt/Al₂O₃ catalyzed propane dehydrogenation. Catalysis Science & Technology, 2019, 9(3): 867-76. (FEB 7 2019)

76.

Ya-Shan Zheng, Min Zhang, Qian Li, Yi-An Zhu^*, Zhi-Jun Sui, De Chen, Xing-Gui Zhou. Electronic origin of oxygen transport behavior in La-based perovskites: A density functional theory study. The Journal of Physical Chemistry C, 2019, 123(1): 275-90. (Supplementary journal cover) (JAN 10 2019)

2018

75.

Xiang-Xiang Li, Yi-An Zhu, Jing-Hong Zhou, Xing-Gui Zhou, Wei Li^*. Insights into the reaction mechanism of dimethyl oxalate hydrogenation to methyl glycolate over Ag and Cu catalysts. Natural Gas Chemical Industry (in Chinese), 2018, 43(6): 5-10. (DEC 25, 2018)

74.

Hua-Rui Li, Jia-Yu Tian^*, Zhi-Gao Zhu, Fu-Yi Cui, Yi-An Zhu, Xiao-Guang Duan^*, Shao-Bin Wang. Magnetic nitrogen-doped nanocarbons for enhanced metal-free catalytic oxidation: Integrated experimental and theoretical investigations for mechanism and application. Chemical Engineering Journal, 2018, 354: 507-16. (DEC 15 2018)

73.

Yong-Xiao Tuo, Liu Yang, Hong-Ye Cheng, Ming-Lei Yang, Yi-An Zhu, Ping Li^*. Density functional theory study of decalin dehydrogenation for hydrogen release on Pt(111) and Pt(211). International Journal of Hydrogen Energy, 2018, 43: 19575-88. (OCT 18 2018)

72.

Hai-Bin Zhou, Ting-Ting Zhang, Zhi-Jun Sui, Yi-An Zhu, Chen Han, Ka-Ke Zhu^*, Xing-Gui Zhou. A single source method to generate Ru-Ni-MgO catalysts for methane dry reforming and the kinetic effect of Ru on carbon deposition and gasification. Applied Catalysis B: Environmental, 2018, 233: 143-59. (OCT 5 2018)

71.

Yu-Ling Shan, Zhi-Jun Sui^*, Yi-An Zhu, Jing-Hong Zhou, Xing-Gui Zhou, De Chen^*. Boosting size-selective hydrogen combustion in presence of propene using controllable metal clusters encapsulated in zeolite. Angewandte Chemie International Edition, 2018, 57(31): 9770-4. (JUL 26 2018)

70.

Hai-Zhi Wang, Li-Li Sun, Zhi-Jun Sui^*, Yi-An Zhu, Guang-Hua Ye, De Chen, Xing-Gui Zhou, Wei-Kang Yuan. Coke formation on Pt-Sn/Al₂O₃ catalyst for propane dehydrogenation. Industrial & Engineering Chemistry Research, 2018, 57(26): 8647-54. (JUL 4 2018)

69.

Yong-Xiao Tuo, Liu-Jie Shi, Hong-Ye Cheng, Yi-An Zhu, Ming-Lei Yang, Jing Xu, Yi-Fan Han, Ping Li^*, Wei-Kang Yuan. Insight into the support effect on the particle size effect of Pt/C catalysts in dehydrogenation. Journal of Catalysis, 2018, 360: 175-86. (APR 2018)

68.

Hong-Ye Cheng, Ingvar Kvande, Yi-An Zhu^*, Nina Hammer, Magnus Rønning, John C. Walmsley, Ping Li, Zhi-Wen Qi, Xing-Gui Zhou, De Chen^*. Decoding atomic-level structures of the interface between Pt sub-nanocrystals and nanostructured carbon. The Journal of Physical Chemistry C, 2018, 122(13): 7166-78. (APR 5 2018)

67.

Qing-Ming Li, Min Zhang, Chuan-Ming Wang^*, Yi-An Zhu^*, Xing-Gui Zhou, Zai-Ku Xie. Effects of methylating agent and Brønsted acidity on methylation activity of olefins in CHA-structured zeolites: A periodic DFT study. Molecular Catalysis, 2018, 446: 106-14. (FEB 2018)

66.

Qi-Xing Liu, Wei-Qi Yao, Liang Zhan^*, Yan-Li Wang, Yi-An Zhu^*. V₃S₄ nanoparticles anchored on three-dimensional porous graphene gel for superior lithium storage. Electrochimica Acta, 2018, 261: 35-41. (JAN 20 2018)

2017

65.

Yue-Qiang Cao, Zhi-Jun Sui, Yi-An Zhu, Xing-Gui Zhou^*, De Chen^*. Selective hydrogenation of acetylene over Pd-In/Al₂O₃ catalyst: Promotional effect of indium and composition-dependent performance. ACS Catalysis, 2017, 7(11): 7835-46. (NOV 2017)

64.

Rui Wu, Hai-Zhi Wang, Jian Zhang, Zhi-Jun Sui^*, Yi-An Zhu, Xing-Gui Zhou. Characterization of cokes formed on Pt-based catalyst for propane dehydrogenation. Natural Gas Chemical Industry (in Chinese), 2017, 42: 46-51. (OCT 25 2017)

63.

Yi-An Zhu^*, Zi-Jun Wang, Hong-Ye Cheng, Qin-Min Yang, Zhi-Jun Sui^*, Xing-Gui Zhou, De Chen. Decoding structural complexity in conical carbon nanofibers. Physical Chemistry Chemical Physics, 2017, 19(22): 14555-65. (JUN 14 2017)

62.

Yan-Ying Qi, Cristian Ledesma, Jia Yang, Xue-Zhi Duan, Yi-An Zhu, Anders Holmen, De Chen^*. Adsorption energy-driven carbon number-dependent olefin to paraffin ratio in cobalt-catalyzed Fischer-Tropsch synthesis. Journal of Catalysis, 2017, 349: 110-7. (MAY 2017)

61.

Yun-Xiang Deng, Yang Li, Yi-An Zhu^*, Min Zhang, Xing-Gui Zhou. Structural stability of perovskite type composite oxide LaCrO_3-δ. Chemical Reaction Engineering and Technology (in Chinese), 2017, 33(2): 123-8. (APR 25 2017)

60.

Hong-Min Wang, D. Wayne Blaylock, Anh H. Dam, Shirley E. Liland, Kumar R. Rout, Yi-An Zhu, William H. Green, Anders Holmen, De Chen^*. Steam methane reforming on a Ni-based bimetallic catalyst: density functional theory and experimental studies of the catalytic consequence of surface alloying of Ni with Ag. Catalysis Science & Technology, 2017, 7(8): 1713-25. (APR 21 2017)

2016

59.

Zi-Jun Wang, Yi-An Zhu^*, Hong-Ye Cheng, Qin-Min Yang, Zhi-Jun Sui, Xing-Gui Zhou. Study on microstructures of fishbone-type carbon nanofibers. Petrochemical Technology (in Chinese), 2016, 45(9): 1037-42. (SEP 2016)

58.

Hong-Qiang Pang, Zhi-Jun Sui^*, Yi-An Zhu, Xing-Gui Zhou. Microkinetics analysis of acetylene hydrogenation over Pd/Al₂O₃ catalyst with different particle sizes. CIESC Journal (in Chinese), 2016, 67(9): 3692-8. (SEP 2016)

57.

Yu-Ling Shan, Ting Wang, Zhi-Jun Sui^*, Yi-An Zhu, Xing-Gui Zhou. Hierarchical MgAl₂O₄ supported Pt-Sn as a highly thermostable catalyst for propane dehydrogenation. Catalysis Communications, 2016, 84: 85-8. (SEP 2016)

56.

Yu-Ling Shan, Jing Lei, Zhi-Jun Sui^*, Yi-An Zhu, Xing-Gui Zhou. Effects of steam on the structure and catalytic performances of Pt-Sn/Al₂O₃ for propane dehydrogenation. Petrochemical Technology (in Chinese), 2016, 45(7): 783-9. (JUL 2016)

55.

Jian Zhang, Zhi-Jun Sui^*, Yi-An Zhu, De Chen, Xing-Gui Zhou, Wei-Kang Yuan. Composition of the green oil in hydrogenation of acetylene over a commercial Pd-Ag/Al₂O₃ catalyst. Chemical Engineering & Technology, 2016, 39(5): 865-73. (MAY 2016)

2015

54.

Shao-Bo Lin, Feng-Meng Fang, Yu-Ming Sun, Zhi-Jun Sui, Yi-An Zhu, Ping Li^*. Dehydrogenation of propane III. Effects of oxygen in tubular stainless steel reactor. Petrochemical Technology (in Chinese), 2015, 44(11): 1322-8. (NOV 2015)

53.

Jun Zhu, Ming-Lei Yang, Ying-Da Yu, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, Anders Holmen, De Chen^*. Size-dependent reaction mechanism and kinetics for propane dehydrogenation over Pt catalysts. ACS Catalysis, 2015, 5(11): 6310-9. (NOV 06 2015)

52.

Xiao-Li Fan, Zhi-Ting Liu, Yi-An Zhu, Gang-Sheng Tong, Jing-Dong Zhang, Christian Engelbrekt, Jens Ulstrup, Ka-Ke Zhu^*, Xing-Gui Zhou. Tuning the composition of metastable Co_xNi_yMg_100-x-y(OH)(OCH3) nanoplates for optimizing robust methane dry reforming catalyst. Journal of Catalysis, 2015, 330: 106-19. (OCT 2015)

51.

Yu-Ling Shan, Zhi-Jun Sui^*, Yi-An Zhu, De Chen, Xing-Gui Zhou. Effect of steam addition on the structure and activity of Pt-Sn catalysts in propane dehydrogenation. Chemical Engineering Journal, 2015, 278: 240-8. (OCT 15 2015)

50.

Ming-Lei Yang, Chen Fan, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, De Chen. Selective oxidation of hydrogen in the presence of propylene over Pt-based core-shell nanocatalysts. The Journal of Physical Chemistry C, 2015, 119(37): 21386–94. (SEP 17 2015)

49.

Xin-Yu Wang，Zhi-Jun Sui^*，Yi-An Zhu，Xing-Gui Zhou．Microkinetics of acetylene selective hydrogenation over Pd/α-Al₂O₃ catalyst. Chemical Reaction Engineering and Technology (in Chinese), 2015, 31(4): 322-9. (AUG 2015)

48.

Shao-Bo Lin, Dong-Dong Cao, Feng-Meng Fang, Zhi-Jun Sui, Yi-An Zhu, Ping Li^*. Dehydrogenation of propane II. Effects of oxygen in flow tubular quartz reactor. Petrochemical Technology (in Chinese), 2015, 44(7): 815-21. (JUL 2015)

47.

Chen Fan, Yi-An Zhu^*, Ming-Lei Yang, Zhi-Jun Sui, Xing-Gui Zhou, De Chen^*. Density functional theory-assisted microkinetic analysis of methane dry reforming on Ni catalyst. Industrial & Engineering Chemistry Research, 2015, 54(22): 5901–13. (JUN 10 2015) (the top 1% most cited articles (2015-2019))

46.

Shao-Bo Lin, Yu-Ling Shan, Zhi-Jun Sui, Yi-An Zhu, Ping Li^*, Xing-Gui Zhou. Thermodynamic analysis of effects of oxygen addition on dehydrogenation of propane. Chemical Industry and Engineering Progress (in Chinese), 2015, 34(4): 970-5. (APR 2015)

45.

Ming-Jue Yu, Yi-An Zhu, Yong Lu, Gang-Sheng Tong, Ka-Ke Zhu^*, Xing-Gui Zhou. The promoting role of Ag in Ni-CeO₂ catalyzed CH₄-CO₂ dry reforming reaction. Applied Catalysis B: Environmental, 2015, 156: 43-56. (APR 2015)

44.

Dong-Dong Cao, Shao-Bo Lin, Zhi-Jun Sui, Yi-An Zhu, Ping Li^*. Xing-Gui Zhou. Dehydrogenation of propane I. Effects of wall properties of tubular flow reactor. Petrochemical Technology (in Chinese), 2015, 44(2): 154-62. (FEB 2015)

43.

Yu-Ling Shan, Yi-An Zhu, Zhi-Jun Sui^*, De Chen, Xing-Gui Zhou. Insights into the effects of steam on propane dehydrogenation over Pt/Al₂O₃ catalyst. Catalysis Science & Technology, 2015, 5(8): 3991-4000.

2014

42.

Ming-Lei Yang, Jun Zhu, Yi-An Zhu^*, Zhi-Jun Sui, Ying-Da Yu, Xing-Gui Zhou, De Chen^*. Tuning selectivity and stability in propane dehydrogenation by shaping Pt particles: A combined experimental and DFT study. Journal of Molecular Catalysis A: Chemical, 2014, 395: 329-36. (DEC 2014)

41.

Hong-Ye Cheng, Yi-An Zhu^*, De Chen, Per-Olof Åstrand, Ping Li, Zhi-Wen Qi, Xing-Gui Zhou. Evolution of carbon nanofiber-supported Pt nanoparticles of different particle sizes: A molecular dynamics study. The Journal of Physical Chemistry C, 2014, 118(41): 23711-22. (OCT 16 2014)

40.

Mehdi Mahmoodinia, Mahsa Ebadi, Per-Olof Åstrand^*, De Chen, Hong-Ye Cheng, and Yi-An Zhu. Structural and electronic properties of Pt_n/PAH complex (n=1, 2) from density functional calculations. Physical Chemistry Chemical Physics, 2014, 16: 18586-95. (SEP 14 2014)

39.

Yan-Ying Qi, Jia Yang, Xue-Zhi Duan, Yi-An Zhu, De Chen^*, Anders Holmen. Discrimination of the mechanism of CH₄ formation in Fischer–Tropsch synthesis on Co catalysts: A combined approach of DFT, kinetic isotope effects and kinetic analysis. Catalysis Science & Technology, 2014, 4(10): 3534-43.

38.

Yi-An Zhu, Xing-Gui Zhou^*, Wei-Kang Yuan. Microkinetics of heterogeneous catalysis and rational catalyst design. Chemical Reaction Engineering and Technology (in Chinese), 2014, 30(3): 205-11. (MAR 2014) (Invited review)

37.

Zhi-Jun Sui, Ping Li, Jing-Hong Zhou, Yi-An Zhu, De Chen, Xing-Gui Zhou^*. Manipulating microstructural properties of carbon nanofibers and their applications in catalysis. CIESC Journal (in Chinese), 2014, 65(1): 22-31. (JAN 2014) (Invited review)

2013

36.

Jia Yang, Yan-Ying Qi, Jun Zhu, Yi-An Zhu, De Chen^*, Anders Holmen^*. Reaction mechanism of CO activation and methane formation on Co Fischer-Tropsch catalyst: A combined DFT, transient and steady-state kinetic modelling. Journal of Catalysis, 2013, 308: 37-49. (DEC 2013)

35.

Hong-Ye Cheng, Yi-An Zhu^*, Per-Olof Åstrand, De Chen, Ping Li, Xing-Gui Zhou. Evolution of Pt nanoparticles supported on fishbone-type carbon nanofibers with cone-helix structures: A molecular dynamics study. The Journal of Physical Chemistry C, 2013, 117(27): 14261-71. (JUL 11 2013)

34.

Hong-Ye Cheng, Per-Olof Åstrand^*, De Chen, Yi-An Zhu, Xing-Gui Zhou, Ping Li. Adsorption of a single Pt atom on polyaromatic hydrocarbons from first-principle calculations. Chemical Physics Letters, 2013, 575: 76-80. (JUN 21 2013)

33.

Rui-Dan Liu, Yi-An Zhu, Zhi-Jun Sui, Hong Wang, Ping Li^*, Xing-Gui Zhou. Support effects on catalytic performance for selective combustion of hydrogen in the presence of propene. Fuel Processing Technology, 2013, 108: 82-8. (APR 2013)

32.

Yi Xia, Chen Fan, Zi-Lan Zhou, Yi-An Zhu^*, Xing-Gui Zhou. Effect of Zn on the selectivity of Ru in benzene partial hydrogenation from density functional theory investigations. Journal of Molecular Catalysis A: Chemical, 2013, 370: 44-9. (Undergraduate student's article) (APR 2013)

31.

Qing Li, Zhi-Jun Sui^*, Yi-An Zhu, Xing-Gui Zhou, De Chen. Formation of coke on Pt/Al₂O₃ catalysts during propane dehydrogenation: Effect of Pt particle size and Sn addition. CIESC Journal (in Chinese), 2013, 64(2): 524-31. (FEB 2013)

2012

30.

Hong-Ye Cheng, Yi-An Zhu^*, Zhi-Jun Sui, Xing-Gui Zhou, De Chen. Modeling of fishbone-type carbon nanofibers with cone-helix structures. Carbon, 2012, 50(12): 4359-72. (OCT 2012)

29.

Ming-Lei Yang, Yi-An Zhu, Xing-Gui Zhou^*. Study on H co-adsorption effect on propane dehydrogenation based on density functional theory. Chemical Reaction Engineering and Technology (in Chinese), 2012, 28(4): 289-93. (AUG 2012)

28.

Chen Fan, Yi-An Zhu^*, Yue Xu, Yan Zhou, Xing-Gui Zhou, De Chen. Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study. The Journal of Chemical Physics, 2012, 137(1): 014703. (JUL 07 2012)

27.

Ming-Lei Yang, Yi-An Zhu^*, Xing-Gui Zhou, Zhi-Jun Sui, De Chen^*. First-principles calculations of propane dehydrogenation over PtSn catalysts. ACS Catalysis, 2012, 2(6): 1247-58. (JUN 2012)

26.

Yue Xu, Chen Fan, Yi-An Zhu^*, Ping Li^*, Xing-Gui Zhou, De Chen, Wei-Kang Yuan. Effect of Ag on the control of Ni-catalyzed carbon formation: A density functional theory study. Catalysis Today, 2012, 186(1): 54-62. (JUN 01 2012)

25.

Xue-Zhi Duan, Jian Ji, Gang Qian, Chen Fan, Yi-An Zhu, Xing-Gui Zhou^*, De Chen^*, Wei-Kang Yuan. Ammonia decomposition on Fe(110), Co(111) and Ni(111) surfaces: A density functional theory study. Journal of Molecular Catalysis A: Chemical, 2012, 357: 81-6. (MAY 2012)

24.

Chen Fan, Yi-An Zhu, Xing-Gui Zhou^*. Density Functional Theory Study of Methane Dehydrogenation on Ni-based Bimetallic Surfaces. Chemical Reaction Engineering and Technology (in Chinese) , 2012, 28(2): 117-21. (APR 2012)

23.

Qing Li, Ming-Lei Yang, Zhi-Jun Sui, Yi-An Zhu, Xing-Gui Zhou^*. Kinetics of propane dehydrogenation based on density functional theory. Chemical Reaction Engineering and Technology (in Chinese) , 2012, 28(2): 97-103. (APR 2012)

22.

Xue-Zhi Duan, Gang Qian, Chen Fan, Yi-An Zhu, Xing-Gui Zhou^*, De Chen^*, Wei-Kang Yuan. First-principles calculations of ammonia decomposition on Ni(110) surface. Surface Science, 2012,  606(3-4): 549-53. (FEB 2012)

2011

21.

Qing Li, Zhi-Jun Sui, Xing-Gui Zhou^*, Yi-An Zhu, Jing-Hong Zhou, De Chen^*. Coke formation on PtSn/Al₂O₃ catalyst in propane dehydrogenation: Coke characterization and kinetic study. Topics in Catalysis, 2011, 54(13-15): 888-96. (SEP 2011)

20.

D. Wayne Blaylock, Yi-An Zhu, William H. Green^*. Computational investigation of the thermochemistry and kinetics of steam methane reforming over a multi-faceted nickel catalyst. Topics in Catalysis, 2011, 54(13-15): 828-44. (SEP 2011)

19.

Xiao-Xiang He, Xiong-Yi Gu^*, Chen Fan, Yi-An Zhu. DFT study of reverse water-gas shift reaction on Fe₃O₄ surface. Journal of East China University of Science and Technology (in Chinese), 2011, 37(4): 424-9. (AUG 2011)

18.

Xiao-Xiang He, Chen Fan, Xiong-Yi Gu^*, Xing-Gui Zhou, De Chen, Yi-An Zhu^*. Role of CO₂ in ethylbenzene dehydrogenation over Fe₂O₃(0001) from first principles. Journal of Molecular Catalysis A: Chemical, 2011, 344(1-2): 53-61. (JUN 17 2011)

17.

Chen Fan, Xing-Gui Zhou, De Chen, Hong-Ye Cheng, Yi-An Zhu^*. Toward CH₄ dissociation and C diffusion during Ni/Fe-catalyzed carbon nanofiber growth: A density functional theory study. The Journal of Chemical Physics, 2011, 134(13): 134704. (APR 07 2011)

16.

Chen Fan, Xing-Gui Zhou, Hong-Ye Cheng, Yi-An Zhu^*. C adsorption and diffusion on alloyed Ni-Fe(111) surfaces: a density functional theory stud. Sciencepaper Online (in Chinese), 2011, 6(3): 199-205. (MAR 2011)

15.

Chen Fan, Yi-An Zhu^*, Xing-Gui Zhou, Zhi-Pan Liu^*. Catalytic hydrogenation of benzene to cyclohexene on Ru(0001) from density functional theory investigations. Catalysis Today, 2011, 610(1): 234-41. (FEB 02 2011)

14.

Ming-Lei Yang, Yi-An Zhu, Chen Fan, Zhi-Jun Sui, De Chen, Xing-Gui Zhou^*. DFT study of propane dehydrogenation on Pt catalyst: Effects of step sites. Physical Chemistry Chemical Physics, 2011, 13(8): 3257-67. (JAN 21 2011)

2010

13.

Yue Xu, Ping Li, Chen Fan, Xing-Gui Zhou, Yi-An Zhu^*. Effects of Ag coverage on methane dissociation over Ag/Ni catalysts from First-principle. Sciencepaper Online (in Chinese), 2010, 5(12): 967-71. (DEC 2010)

12.

Ming-Lei Yang, Yi-An Zhu, Chen Fan, Zhi-Jun Sui, De Chen, Xing-Gui Zhou^*. Density functional study of the chemisorption of C₁, C₂ and C₃ intermediates in propane dissociation on Pt(111). Journal of Molecular Catalysis A: Chemical, 2010, 321(1-2): 42-9. (APR 14 2010)

11.

Yi-An Zhu, De Chen^*, Xing-Gui Zhou^*, Per-Olof Åstrand, Wei-Kang Yuan. First-principles calculations of C diffusion through the surface and subsurface of Ag/Ni(100) and reconstructed Ag/Ni(100). Surface Science, 2010, 604(2): 186-95. (JAN 15 2010)

2009

10.

Yi-An Zhu, De Chen^*, Xing-Gui Zhou^*, Wei-Kang Yuan. DFT studies of dry reforming of methane on Ni catalyst. Catalysis Today, 2009, 148(3-4): 260-7. (NOV 30 2009)

9.

Yi-An Zhu, Xing-Gui Zhou^*, De Chen, Wei-Kang Yuan. Structure-sensitivity of CH₃ dissociation on Ni(100) from first-principles calculations. Asia-Pacific Journal of Chemical Engineering, 2009, 4(5): 511-7. (SEP/OCT 2009)

2007

8.

Xia-Ping Zhou^*, Zhen-Ya Wang, Yi-An Zhu, Chen Huang, John. Carr, Tian-Rui Shen. Molecular simulation for the interaction of oligosacchide/lignin/humic acid & plant growth substance. Computers and Applied Chemistry (in Chinese), 2007, 24(5): 583-5.

7.

Pei-Qing Yuan^*, Yu-Min Ma, Zhen-Min Cheng, Yi-An Zhu, Wei-Kang Yuan. Effect of Zn²⁺/Zn layer on H₂ dissociation on Ruthenium(0001) surface: A first principles density functional study. Journal of Molecular Structure: Theochem, 2007, 807(1-3): 185-9. (APR 01 2007)

6.

Yi-An Zhu^*, Ying-Chun Dai, De Chen, Wei-Kang Yuan. First-principles study of C chemisorption and diffusion on the surface and in the subsurfaces of Ni(111) during the growth of carbon nanofibers. Surface Science, 2007, 601(5): 1319-25. (MAR 01 2007)

5.

Yi-An Zhu^*, Xing-Gui Zhou^*, De Chen, Wei-Kang Yuan. First-principles study of C adsorption and diffusion on the surfaces and in the subsurfaces of nonreconstructed and reconstructed Ni(100). The Journal of Physical Chemistry C, 2007, 111(8): 3447-53. (MAR 01 2007)

4.

Yi-An Zhu^*, Ying-Chun Dai, De Chen, Wei-Kang Yuan^*. First-principles calculations of CH₄ dissociation on Ni(100) surface along different reaction pathways. Journal of Molecular Catalysis A: Chemical, 2007, 264(1-2): 299-308. (MAR 01 2007)

3.

Yi-An Zhu^*, Ying-Chun Dai, De Chen, Wei-Kang Yuan^*. First-principles study of carbon diffusion in bulk nickel during the growth of fishbone-type carbon nanofibers. Carbon, 2007, 45(1): 21-7. (JAN 2007)

2005

2.

Yi-An Zhu, Zhi-Jun Sui, Tie-Jun Zhao, Ying-Chun Dai, Zhen-Min Cheng, Wei-Kang Yuan^*. Modeling of fishbone-type carbon nanofibers: A theoretical study. Carbon, 2005, 43(8): 1694-9. (JUL 2005)

2004

1.

Tie-Jun Zhao, Yi-An Zhu, Ping Li, De Chen, Ying-Chun Dai, Wei-Kang Yuan^*, A. Holmen．Effect of active metal composition on the yield and microstructure of carbon nanofiber. Chinese Journal of Catalysis (in Chinese), 2004, 25(10): 829-33. (OCT 2004)

2019

2.

朱贻安. 基于反应动力学的催化剂筛选. 袁渭康, 王静康, 费维扬, 欧阳平凯主编. 化学工程手册（第三版）第25篇.  化学工业出版社. 2019.10.1.

2014

1.

Zhi-Jun Sui, Yi-An Zhu, Ping Li, Xing-Gui Zhou, De Chen. Kinetics of catalytic dehydrogenation of propane over Pt-based catalysts. In Guy B. Marin (Eds.), Catalysis and Kinetics: Molecular Level Considerations, Volume 44 (Advances in Chemical Engineering), 2014. New York: Academic Press.