Zhang Xin
Professor
Email:zhangxin@buct.edu.cn
Office: 207 Wuji Building
Lab: 207 Wuji Building
Research Interests
Theoretical and computational catalysis chemistry; Data-driven catalyst structure design.
Simulation and design of functional materials
Use multi-scale combination methods such as quantum chemistry, molecular dynamics, QM/MM, etc. to study the topological structure, size effect, surface adsorption, reaction mechanism, ion migration and other issues of functional materials, explore the key factors that determine the activity and selectivity of materials, and design Catalytic materials with potential industrial catalytic significance.
Machine learning methods to predict material properties
Use active learning, deep learning, big data analysis and other methods to study the stability, band structure, surface reaction performance and other issues of materials, explore machine learning model architecture and training methods suitable for chemical reactions, and establish the structure-performance relationship of materials, enabling accelerated development and high-throughput screening of new materials.
Biography
Education &work experience
B.S. Xiamen University (2000.9-2004.6)
Ph.D. Xiamen University (2004.9-2009.9) (including: visiting student at Western Michigan University, USA, 2007.09-2008.09)
Postdoctoral Fellow, College of Chemistry, Beijing Normal University (2009.09-2011.08)
Lecturer in the Department of Physical Chemistry, College of Chemistry, Beijing University of Chemical Technology. (2011.09-2014.12)
Associate Professor in the Department of Physical Chemistry, College of Chemistry, Beijing University of Chemical Technology, (2015.01-2020.12) (including: visiting scholar at the Department of Chemistry, University of Minnesota, USA, 2015.09-2016.09)
Professor in the Department of Physical Chemistry, College of Chemistry, Beijing University of Chemical Technology (2021.01-Present)
Awards &hornours
National Youth Talent Plan (2023)
Beijing Higher Education "Young Teaching Master Award" (2021)
Beijing University of Chemical Technology "Excellent Master's Thesis Advisor" (2022)
Beijing University of Chemical Technology "Top 10 Most Favorite Teachers by Students" (2022)
Projects &Funding
Biomass Platform Molecule Catalytic Conversion: Theoretical Design of High-Performance Non-Precious Metal Catalysts, General Program, 2022.01-2025.12
Theoretical Research on the Wide-Range Kinetics of Cycloalkanes in Aircraft Engine Combustion, Major Program, 2018.01-2020.12
Publications
1. Wei Liu, Haisong Feng, Yusen Yang, Xin Zhang*, Min Wei*. Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes,Nature Communications, 2022, 13(1): 3188.
2. Xi Zhang, Guoqing Cui, Haisong Feng, Xin Zhang*, Min Wei*. Platinum-copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis, Nature communications, 2019, 10(1): 5812.
3. Xin He , Bo Yan , Xin Zhang*, Jie Li*, Elie Paillard*, Fluorine-free water-in-ionomer electrolytes for sustainable lithium-ion batteries, Nature communications, 2018, 9(1): 5320.
4. Junwei Lucas Bao, Xin Zhang*, Donald G. Truhlar. Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory, Proceedings of the National Academy of Sciences, 2016, 113(48): 13606-13611.
5. Lifang Chen, Jingyun Ye, Yusen Yang, Xin Zhang*, Min Wei*, Donald G. Truhlar*, Catalytic conversion furfuryl alcohol to tetrahydrofurfuryl alcohol and 2-methylfuran at terrace, step, and corner sites on Ni, ACS Catalysis, 2020, 10(13): 7240-7249.
6. Xiaoyu Meng, Yusen Yang, Lifang Chen, Xin Zhang*, Min Wei*, A control over hydrogenation selectivity of furfural via tuning exposed facet of Ni catalysts, ACS Catalysis, 2019, 9(5): 4226-4235.
7. Zhen Ren, Yusen Yang*, Si Wang, Xin Zhang*, Min Wei*, Pt atomic clusters catalysts with local charge transfer towards selective oxidation of furfural, Applied Catalysis B: Environmental, 2021, 295: 120290.
8. Haisong Feng, Hu Ding, Peinan He, Yusen Yang*, Min Wei*, Xin Zhang*. Data-driven design of dual-metal-site catalysts for the electrochemical carbon dioxide reduction reaction, Journal of Materials Chemistry A, 2022, 10(36): 18803-18811.
9. Haisong Feng, Hu Ding, Si Wang, Yusen Yang*, Min Wei, Xin Zhang*. Machine-learning-assisted catalytic performance predictions of single-atom alloys for acetylene semihydrogenatio, ACS Applied Materials & Interfaces, 2022, 14(22): 25288-25296.
10. Hu Ding, Yawen Shi, Zeyang Li, Xin Zhang*, Active Learning Accelerating to Screen Dual-Metal-Site Catalysts for Electrochemical Carbon Dioxide Reduction Reaction, ACS Applied Materials & Interfaces, 2023, 15(10): 12986-12997.
links：
https://chemistry.buct.edu.cn/2015/0331/c1952a23978/pagem.htm
https://weimin.buct.edu.cn/1106/list.htm