姓名

刘进勋

地址

中国科学技术大学 化学与材料学学院

联系电话

0551-63602195

电子邮箱

jxliu86@ustc.edu.cn

研究方向

理论与计算催化化学：

1.C1催化化学，环境催化，电催化

2.催化反应的微观机理及微观动力学模拟

3.反应气氛下纳米催化剂活性相结构理论研究

4.基于大数据的人工智能和机器学习方法的高效催化剂优化设计

研究经历

2020年9月 特任研究员 中国科学技术大学 

2018年4月-2020年8月 博士后 美国密歇根大学

2015年5月-2018年4月 博士后 荷兰埃因霍温科技大学

教育经历

2009年9月-2015年4月 博士 中国科学院大连化学物理研究所

2005年9月-2009年6月 本科 郑州大学 

发表论文

1. First-Principles Microkinetics Simulations of Electrochemical Reduction of CO2 over Cu Catalysts. Zijlstra, B.#; Zhang, X.#; Liu, J.-X.#; Filot, I. A. W.; Zhou, Z.; Sun, S.; Hensen, E. J. M., Electrochim. Acta 2020, 335, 135665.

2. CO Activation and Methanation Mechanism on Hexagonal Close-Packed Co Catalysts: Effect of Functionals, Carbon Deposition and Surface Structure. Su, H.-Y.; Yu, C.; Liu, J.-X.; Zhao, Y.; Ma, X.; Luo, J.; Sun, C.; Li, W.-X.; Sun, K., Catal. Sci. Technol. 2020, 10, 3387-3398.

3. Compensation between Surface Energy and hcp/fcc Phase Energy of Late Transition Metals from First-Principles Calculations. Lin, H.#; Liu, J.-X.#; Fan, H.; Li, W.-X., J. Phys. Chem. C 2020, 124, 11005-11014.

4. Understanding the Impact of Defects on Catalytic CO Oxidation of LaFeO3-Supported Rh, Pd, and Pt Single-Atom Catalysts. Zhang, L.; Filot, I. A. W.; Su, Y. Q.; Liu, J. X.; Hensen, E. J. M., J. Phys. Chem. C 2019, 123, 7290-7298.

5. Interplay between Site Activity and Density of bcc Iron for Ammonia Synthesis Based on First-Principles Theory. Zhang, B. Y.; Su, H. Y.; Liu, J. X.; Li, W. X., Chemcatchem 2019, 11, 1928-1934.

6. Influence of Cobalt Crystal Structures on Activation of Nitrogen Molecule: A First-Principles Study. Zhang, B. Y.; Chen, P. P.; Liu, J. X.*; Su, H. Y.; Li, W. X.*, J. Phys. Chem. C 2019, 123, 10956-10966.

7. Surpassing the Single-Atom Catalytic Activity Limit through Paired Pt-O-Pt Ensemble Built from Isolated Pt1 Atoms. Wang, H.#; Liu, J. X.#; Allard, L. F.; Lee, S.; Liu, J.; Li, H.; Wang, J.; Wang, J.; Oh, S. H.; Li, W.; Flytzani-Stephanopoulos, M.; Shen, M.; Goldsmith, B. R.; Yang, M., Nat. Commun. 2019, 10, 3808.

9. Single Ru Sites-Embedded Rutile TiO2 Catalyst for Non-Oxidative Direct Conversion of Methane: A First-Principles Study. Ma, X.; Sun, K.; Liu, J.-X.; Li, W.-X.; Cai, X.; Su, H.-Y., J. Phys. Chem. C 2019, 123, 14391-14397.

10. Two-to-Three Dimensional Transition in Neutral Gold Clusters: The Crucial Role of Van Der Waals Interactions and Temperature. Goldsmith, B. R.; Florian, J.; Liu, J.-X.; Gruene, P.; Lyon, J. T.; Rayner, D. M.; Fielicke, A.; Scheffler, M.; Ghiringhelli, L. M., Phys. Rev. Mater. 2019, 3, 016002.

11. Carbon Monoxide Activation on Cobalt Carbide for Fischer–Tropsch Synthesis from First-Principles Theory. Chen, P.-P.#; Liu, J.-X.#; Li, W.-X., ACS Catal. 2019, 9, 8093-8103.

12. Optimum Cu Nanoparticle Catalysts for CO2 Hydrogenation Towards Methanol. Zhang, X.#; Liu, J.-X.#; Zijlstra, B.; Filot, I. A. W.; Zhou, Z.; Sun, S.; Hensen, E. J. M., Nano Energy 2018, 43, 200-209.

13. Transition Metal Doping of Pd (111) for the NO+CO Reaction. Zhang, L.; Filot, I. A.; Su, Y.-Q.; Liu, J.-X.; Hensen, E. J., J. Catal. 2018, 363, 154-163.

14. Highly Active and Stable CH4 Oxidation by Substitution of Ce4+ by Two Pd2+ Ions in CeO2(111). Su, Y.-Q.; Liu, J.-X.; Filot, I. A. W.; Zhang, L.; Hensen, E. J. M., ACS Catal. 2018, 8, 6552-6559.

15. Machine Learning for Heterogeneous Catalyst Design and Discovery. Goldsmith, B. R.; Esterhuizen, J.; Liu, J. X.; Bartel, C. J.; Sutton, C., AIChE J. 2018, 64, 2311-2323.

16. Carbon Induced Selective Regulation of Cobalt-Based Fischer-Tropsch Catalysts by Ethylene Treatment. Zhai, P.; Chen, P.-P.; Xie, J.; Liu, J.-X.; Zhao, H.; Lin, L.; Zhao, B.; Su, H.-Y.; Zhu, Q.; Li, W.-X.; Ma, D., Faraday Discuss. 2017, 197, 207-224.

17. Reconstruction of the Wet Chemical Synthesis Process: The Case of Fe5C2 Nanoparticles. Yao, S.; Yang, C.; Zhao, H.; Li, S.; Lin, L.; Wen, W.; Liu, J. X.; Hu, G.; Li, W.; Hou, Y., J. Phys. Chem. C 2017, 121, 5154-5160.

18. First-Principles Study of Structure Sensitivity of Chain Growth and Selectivity in Fischer–Tropsch Synthesis Using Hcp Cobalt Catalysts. Su, H.-Y.; Zhao, Y.; Liu, J.-X.; Sun, K.; Li, W.-X., Catal. Sci. Technol. 2017.