刘星辰，研究员，中国科学院青年创新促进会煤化所小组组长，入选国家级青年人才项目。本、硕毕业于吉林大学化学系（导师吴玉清教授），2015年于加拿大卡尔加里大学获得计算化学博士学位，导师为Dennis Salahub教授。2017-2018年在美国康奈尔进行访问研究，合作导师为Roald Hoffmann教授。长期从事碳基资源转化领域的基础理论计算工作，致力于将量子力学、分子动力学、人工智能等算法用于研究煤基小分子催化转化反应过程，探索其中的未知物理、化学现象，指导设计高效催化剂。以第一作者/通讯作者在Nat. Catal., Nat. Commun., Sci. Adv., The Innovation, J Am. Chem. Soc., Angew. Chem. Int. Ed., ACS Catal., J Chem. Theory Comput.等学术期刊发表论文40余篇，主持基金委青年、面上、荷兰壳牌、中石化石科院等项目。

070304-物理化学
081705-工业催化
081705-工业催化

不分方向
工业催化

2009-09--2015-03   加拿大-卡尔加里大学   博士
2006-09--2009-06   吉林大学   硕士
2002-09--2006-06   吉林大学   本科

2025.04--至今      中国科学院山西煤炭化学研究所 研究员

2019.01--2025.04  中国科学院山西煤炭化学研究所 副研究员

2017.06--2018.07  美国康奈尔大学 访问学者

2015.03--2018.12  中国科学院山西煤炭化学研究所 助理研究员

[1] AIChE Journal. 2025,   通讯作者  
[2] The Innovation. 2024,   通讯作者  
[3] Nature Communications. 2024,   通讯作者  
[4] ACS Catalysis. 2024,   通讯作者  
[5] ACS Catalysis. 2024,   通讯作者  
[6] Physical Chemistry Chemical Physics. 2024,   通讯作者  
[7] Angewandte Chemie International Edition. 2024,   通讯作者  
[8] Physical Chemistry Chemical Physics. 2024,   通讯作者  
[9] Xiaowei Shi, Yan Zhang, Huandi Zhang, Zehua Zhao, Bihe Liu, Jiamei Liu, Xingchen Liu, Lei Li. Graphene Enables Aluminum Current Collectors of 5 V Class Battery. Nano Letters[J]. 2024, 第 7 作者  通讯作者  24(40): 12398-12405, https://pubs.acs.org/doi/full/10.1021/acs.nanolett.4c02772.
[10] Liang, Haojie, Zhang, Bin, Hong, Mei, Yang, Xinchun, Zhu, Ling, Liu, Xingchen, Qi, Yuntao, Zhao, Shichao, Wang, Guofu, van Bavel, Alexander P, Wen, Xiaodong, Qin, Yong. Operando Mobile Catalysis for Reverse Water Gas Shift Reaction. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2024, 第 6 作者  通讯作者  63(12): http://dx.doi.org/10.1002/anie.202318747.
[11] Qian, Fei, Bai, Jiawei, Cai, Yi, Yang, Hui, Cao, XueMin, Liu, Xingchen, Liu, XingWu, Yang, Yong, Li, YongWang, Ma, Ding, Wen, XiaoDong. Stabilized ε-Fe 2 C catalyst with Mn tuning to suppress C1 byproduct selectivity for high-temperature olefin synthesis. NATURE COMMUNICATIONS[J]. 2024, 第 6 作者  通讯作者  15(1): http://dx.doi.org/10.1038/s41467-024-49472-x.
[12] Bai, Jiawei, Liu, Xingchen, Lei, Tingyu, Zhou, Yuwei, Guo, Wenping, Salahub, Dennis R, Wen, Xiaodong. Automated Exploration of Heterogeneous Catalysis with a Gas-Solid Nanoreactor. ACS CATALYSIS[J]. 2024, 第 2 作者  通讯作者  14(24): 18570-18578, http://dx.doi.org/10.1021/acscatal.4c06026.
[13] Ma, Huan, Jiao, Yueyue, Guo, Wenping, Liu, Xingchen, Li, Yongwang, Wen, Xiaodong. Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments. The INNOVATION[J]. 2024, 第 4 作者  通讯作者  5(2): 79-87, http://dx.doi.org/10.1016/j.xinn.2024.100571.
[14] Zhu, Ling, Lei, Tingyu, Liu, Xingchen, Yang, Xinchun, Zhang, Bin, Jiao, Haijun, Guo, Wenping, Teng, Botao, Wen, Xiaodong. Proton Transfers at the Water/Solid Interface of α-Al2O3 -Supported Ni Clusters under Steam Reforming Conditions: An AIMD Study. ACS CATALYSIS[J]. 2024, 第 3 作者  通讯作者  14(16): 12342-12350, http://dx.doi.org/10.1021/acscatal.4c02514.
[15] Journal of Physical Chemistry A. 2023,   通讯作者  
[16] ACS Catalysis. 2023,   通讯作者  
[17] Nature Catalysis. 2023,   通讯作者  
[18] Kang, Hui, Zhu, Ling, Li, Shiyan, Yu, Shuwen, Niu, Yiming, Zhang, Bingsen, Chu, Wei, Liu, Xingchen, Perathoner, Siglinda, Centi, Gabriele, Liu, Yuefeng. Generation of oxide surface patches promoting H-spillover in Ru/(TiO x )MnO catalysts enables CO 2 reduction to CO. NATURE CATALYSIS[J]. 2023, 第 8 作者  通讯作者  6(11): 1062-1072, http://dx.doi.org/10.1038/s41929-023-01040-0.
[19] Bai, Jiawei, Liu, Xingchen, Guo, Wenping, Lei, Tingyu, Teng, Botao, Xiang, Hongwei, Wen, Xiaodong. An Efficient Way to Model Complex Iron Carbides: A Benchmark Study of DFTB2 against DFT. JOURNAL OF PHYSICAL CHEMISTRY A[J]. 2023, 第 2 作者  通讯作者  127(9): 2071-2080, http://dx.doi.org/10.1021/acs.jpca.2c06805.
[20] Wang, Ziwei, Ren, Dandan, He, Yue, Hong, Mei, Bai, Yu, Jia, Aiping, Liu, Xiaochun, Tang, Cen, Gong, Peijun, Liu, Xingchen, Huang, Weixin, Zhang, Zhenhua. Tailoring Electronic Properties and Atom Utilizations of the Pd Species Supported on Anatase TiO2{101} for Efficient CO2 Hydrogenation to Formic Acid. ACS CATALYSIS[J]. 2023, 第 10 作者  通讯作者  13(15): 10056-10064, http://dx.doi.org/10.1021/acscatal.3c02428.
[21] Gao, Mengting, Zhang, Jin, Zhu, Pengqi, Liu, Xingchen, Zheng, Zhanfeng. Unveiling the origin of alkali metal promotion in CO2 methanation over Ru/ZrO2. APPLIED CATALYSIS B-ENVIRONMENTAL[J]. 2022, 第 4 作者  通讯作者  314: http://dx.doi.org/10.1016/j.apcatb.2022.121476.
[22] Xu, Jun, Liu, Xingwu, Liu, Xingchen, Yan, Tao, Wan, Hongliu, Cao, Zhi, Reimer, Jeffrey A. Deconvolution of metal apportionment in bulk metal-organic frameworks. SCIENCE ADVANCES[J]. 2022, 第 3 作者8(44): http://dx.doi.org/10.1126/sciadv.add5503.
[23] Yuxing Xu, Bei Li, Jiafei Zhang, Ge Bai, Xiaolong Zhang, Qinglan Hao, Yahao Wang, Xiaoshun Zhou, Botao Teng, Xingchen Liu. Exploration of Metal-Molecule interaction of subnanometric heterogeneous catalysts via simulated Raman spectrum. APPLIED SURFACE SCIENCE. 2022, 第 10 作者  通讯作者  579: http://dx.doi.org/10.1016/j.apsusc.2021.152194.
[24] Yang, Xinchun, Xing, Caihong, Zhang, Bin, Liu, Xingchen, Liang, Haojie, Luo, Gen, Zhang, Guikai, Li, Zhuo, Zhao, Shichao, Zhang, Jing, Wang, Guofu, Qin, Yong. Direct Bonding of CpCo- Fragments on Pt Nanoparticles and their Electronic Effect for Alkyne Semihydrogenation. ACS CATALYSIS[J]. 2022, 第 4 作者  通讯作者  12(17): 10849-10856, http://dx.doi.org/10.1021/acscatal.2c03024.
[25] Cao, DongBo, Liu, Xingchen, Lewis, James P, Guo, Wenping, Wen, Xiaodong. Tuning Surface-Electron Spins on Fe3O4 (111) through Chemisorption of Carbon Monoxide. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[J]. 2022, 第 2 作者  通讯作者  61(26): http://dx.doi.org/10.1002/anie.202202751.
[26] Xu, Yuxing, Li, Bei, Zhang, Jiafei, Bai, Ge, Zhang, Xiaolong, Hao, Qinglan, Wang, Yahao, Zhou, Xiaoshun, Teng, Botao, Liu, Xingchen. Exploration of Metal-Molecule interaction of subnanometric heterogeneous catalysts via simulated Raman spectrum. APPLIED SURFACE SCIENCE[J]. 2022, 第 10 作者  通讯作者  579: http://dx.doi.org/10.1016/j.apsusc.2021.152194.
[27] ACS Catalysis. 2022,   通讯作者  
[28] Science Advances. 2022, 第 3 作者
[29] Gao, Mengting, Tan, Hao, Zhu, Pengqi, Zhang, Jin, Wang, Hao, Liu, Xingchen, Zheng, Zhanfeng. Why phenol is selectively hydrogenated to cyclohexanol on Ru (0001): An experimental and theoretical study. APPLIED SURFACE SCIENCE[J]. 2021, 第 6 作者  通讯作者  558: http://dx.doi.org/10.1016/j.apsusc.2021.149880.
[30] Liu, Xingchen, Liu, Jinjia, Yang, Yong, Li, YongWang, Wen, Xiaodong. Theoretical Perspectives on the Modulation of Carbon on Transition-Metal Catalysts for Conversion of Carbon-Containing Resources. ACS CATALYSIS. 2021, 第 1 作者11(4): 2156-2181, http://dx.doi.org/10.1021/acscatal.0c04739.
[31] Lei, Tingyu, Liu, Xingchen, Pathak, Amar Deep, Shetty, Sharan, Liu, Qingya, Wen, Xiaodong. Insights into Coke Formation and Removal under Operating Conditions with a Quantum Nanoreactor Approach. JOURNAL OF PHYSICAL CHEMISTRY LETTERS[J]. 2021, 第 2 作者  通讯作者  12(39): 9413-9421, http://dx.doi.org/10.1021/acs.jpclett.1c02892.
[32] Xing, Mengjiao, Pathak, AmarDeep, Sanyal, Suchismita, Peng, Qing, Liu, Xingchen, Wen, Xiaodong. Temperature-dependent surface free energy and the Wulff shape of iron and iron carbide nanoparticles: A molecular dynamics study. APPLIED SURFACE SCIENCE[J]. 2020, 第 5 作者  通讯作者  509: http://dx.doi.org/10.1016/j.apsusc.2019.144859.
[33] Zhao, Peng, Cao, Zhi, Liu, Xingchen, Ren, Pengju, Cao, DongBo, Xiang, Hongwei, Jiao, Haijun, Yang, Yong, Li, YongWang, Wen, XiaoDong. Morphology and Reactivity Evolution of HCP and FCC Ru Nanoparticles under CO Atmosphere. ACS CATALYSIS[J]. 2019, 第 3 作者  通讯作者  9(4): 2768-2776, http://dx.doi.org/10.1021/acscatal.8b05074.
[34] Liu, Xingchen, Wen, Xiaodong, Hoffmann, Roald. Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics. ACS CATALYSIS[J]. 2018, 第 1 作者8(4): 3365-3375, https://www.webofscience.com/wos/woscc/full-record/WOS:000430154100083.
[35] Bai, Yunxing, Zhang, Junfeng, Yang, Guohui, Zhang, Qingde, Pan, Junxuan, Xie, Hongjuan, Liu, Xingchen, Han, Yizhuo, Tan, Yisheng. Insight into the Nanoparticle Growth in Supported Ni Catalysts during the Early Stage of CO Hydrogenation Reaction: The Important Role of Adsorbed CO Molecules. ACS CATALYSIS[J]. 2018, 第 7 作者  通讯作者  8(7): 6367-6374, https://www.webofscience.com/wos/woscc/full-record/WOS:000438475100072.

（1） Multiscale Modelling of in-Situ Oil Sands Upgrading with Molybdenum Carbide nanoparticles, Springer International Publishing, 2015-10, 第 1 作者
（2） Innovative Applications of Mo(W)-Based Catalysts in the Petroleum and Chemical Industry: Emerging Research and Opportunities, IGI Global, 2017-02, 第 2 作者

   

（ 1 ） 气-固多相催化纳米反应器模拟方法开发及其在研究复杂C1化学反应网络中的应用, 负责人, 国家任务, 2024-01--2027-12
（ 2 ） 固体酸催化体系构效关系, 参与, 国家任务, 2022-12--2027-11
（ 3 ） 用于铁基多相催化体系的DFTB/NN杂化势函数构建, 负责人, 研究所自主部署, 2022-01--2022-12
（ 4 ） 数据驱动的化学、材料与生物机器科学家-描述符提取, 负责人, 中国科学院计划, 2021-06--2026-06
（ 5 ） 煤转化过程中C1小分子催化转化过程的动态理论研究, 负责人, 研究所自主部署, 2021-01--2022-12
（ 6 ） 原位条件下铁基费托催化剂表面活性层组成、 结构的理论预测与表面反应的动态模拟, 负责人, 国家任务, 2020-01--2023-12
（ 7 ） 中国科学院青年创新促进会项目, 负责人, 其他国际合作项目, 2020-01--2023-12
（ 8 ） 面向催化剂及反应过程理性设计的高通量理论反应器的开发, 参与, 中国科学院计划, 2019-09--2024-09
（ 9 ） 面向理性理性设计的C1化合物转化非均相 催化剂：熵/动态效应, 负责人, 境内委托项目, 2018-01--2021-02
（ 10 ） 费托合成多相催化中熵和非简谐效应的理论研究, 负责人, 国家任务, 2017-01--2019-12
（ 11 ） 费托催化中的非简谐效应研究, 负责人, 地方任务, 2016-07--2018-12

已指导学生

郜梦婷  博士研究生  070304-物理化学  

罗丹  博士研究生  070304-物理化学  

现指导学生

红梅  硕士研究生  070300-化学  

高龙飞  博士研究生  081700-化学工程与技术  

王珠倩  硕士研究生  070300-化学