Representative Publications

1. Cong Fang; Zhuang Wang; Ruixian Guo; Yuxiao Ding; Sicong Ma*; Xiaoyan Sun*; Machine Learning Potential for Copper Hydride Clusters: A Neutron Diffraction-Independent Approach for Locating Hydrogen Positions. J. Am. Chem. Soc. 2025, 147, 10750

2. Zhao, Qian-Cheng; Chen, Lin; Ma, Sicong*; Liu, Zhi-Pan*; Data-driven discovery of Pt single atom embedded germanosilicate MFI zeolite catalysts for propane dehydrogenation. Nat. Commun. 2025, 16, 3720.

3. Zhuo-Yan Yao; Sicong Ma*; Zhi-Pan Liu; Unraveling the mechanisms of ketene generation and transformation in syngas-to-olefin conversion over ZnCrO x| SAPO-34 catalysts. Chem. Sci. 2025,16, 8711.

4. Ma, Sicong*; Cao, Yanwei†; Shi, Yun-Fei; Shang, Cheng; He, Lin*; Liu, Zhi-Pan*; Data-driven discovery of active phosphine ligand space for cross-coupling reaction, Chem. Sci. 2024, 15, 13359-13368.

5. Yao, Zhuo-Yan; Ma, Sicong*; Liu, Zhi-Pan*; Active Sites and Reaction Mechanisms of COx hydrogenation on Zinc-based Mixed Oxide Catalysts, Sci. China Chem. 2025, 68, 2290.

6. Yang, Chengsheng; Ma, Sicong*; Liu, Yongmei; Wang, Lihua; Yuan, Desheng; Shao, Wei-Peng; Zhang, Lunjia; Yang, Fan; Lin, Tiejun; Ding, Hongxin; He, Heyong; Liu, Zhi-Pan; Cao, Yong; Zhu, Yifeng*; Bao, Xinhe*; Homolytic H2 dissociation for enhanced hydrogenation catalysis on oxides, Nat. Commun. 2024, 15, 540.

7. Shi, Yun-Fei; Ma, Sicong*; Liu, Zhi-Pan*; Copper-based Catalysts for CO2 Hydrogenation: A Perspective on the Active Site, EES Catal. 2023, 1, 921-933.

8. Ma, Sicong; Shang, Cheng; Liu, Zhi-Pan*; Destruction and preservation of nonstoichiometric ZnCr oxide catalyst from machine-learning simulation, J. Catal. 2023, 426, 294-300.

9. Xing, Yanan; Kang, Leilei; Ma, Jingyuan; Jiang, Qike; Su, Yang; Zhang, Shengxin; Xu, Xiaoyan; Li, Lin; Wang, Aiqin; Liu, Zhi-Pan; Ma, Sicong*; Liu, Xiaoyan*; Zhang, Tao; Sn1Pt single-atom alloy evolved stable PtSn/nano-Al2O3 catalyst for propane dehydrogenation, Chinese J. Catal. 2023, 48, 164-174.

10. Ma, Sicong; Liu, Zhi-Pan*; Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation, Nat. Commun. 2022, 13, 2716.

11. Ma, Sicong; Liu, Zhi-Pan*; Machine learning potential era of zeolite simulation, Chem. Sci. 2022, 13, 5055-5068.

12. Ma, Sicong; Liu, Zhi-Pan*; The role of zeolite framework in zeolite stability and catalysis from recent atomic simulation, Top. Catal. 2022, 65, 59-68.

13. Ma, Sicong; Liu, Zhi-Pan*; Machine learning for atomic simulation and activity prediction in heterogeneous catalysis: current status and future, ACS Catal. 2020, 10, 13213-13226.

14. Ma, Sicong; Shang, Cheng; Wang, Chuan-Ming*; Liu, Zhi-Pan*; Thermodynamic rules for zeolite formation from machine learning based global optimization, Chem. Sci. 2020, 11, 10113-10118.

15. Ma, Sicong; Shang, Cheng; Liu, Zhi-Pan*; Heterogeneous catalysis from structure to activity via SSW-NN method, J. Chem. Phys. 2019, 151, 50901.

16. Ma, Sicong; Huang, Si-Da; Liu, Zhi-Pan*; Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion, Nat. Catal. 2019, 2, 671-677.

17. Ma, Sicong; Huang, Si-Da; Fang, Ya-Hui; Liu, Zhi-Pan*; TiH hydride formed on amorphous black titania: Unprecedented active species for photocatalytic hydrogen evolution, ACS Catal. 2018, 8, 9711-9721.

18. Ma, Sicong; Huang, Si-Da; Fang, Ya-Hui; Liu, Zhi-Pan*; Microporous titania crystals with penta-oxygen coordination, ACS Appl. Energy Mater. 2017, 1, 22-26.

19. Ma, Sicong; Song, Weiyu; Liu, Bing; Zhong, Wenjia; Deng, Jianlin; Zheng, Huiling; Liu, Jian; Gong, Xue-Qing; Zhao, Zhen*; Facet-dependent photocatalytic performance of TiO2: A DFT study, Appl. Catal. B-Environ. 2016, 198, 1-8.

20. Ma, Sicong; Song, Weiyu; Liu, Bing; Zheng, Huiling; Deng, Jianlin; Zhong, Wenjia; Liu, Jian; Gong, Xue-Qing; Zhao, Zhen*; Elucidation of the high CO₂ reduction selectivity of isolated Rh supported on TiO₂: a DFT study, Catal. Sci. Technol. 2016, 6, 6128-6136.