杨波    助理教授、研究员
研究方向 表面催化反应理论模拟及材料设计
联系方式 yangbo1@@shanghaitech.edu.cn
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  教育背景  
2010年本科毕业于华东理工大学应用化学专业,获工学学士学位;2013年博士毕业于英国贝尔法斯特女王大学物理化学专业,导师为Christopher Hardacre教授与Peijun Hu教授。后于2013年至2015年在斯坦福大学化学工程系与直线加速器国家实验室(SLAC)的SUNCAT界面科学与催化研究中心从事博士后研究工作,合作导师为Jens Nørskov教授与Thomas Bligaard研究员。获得了由英国工程与自然科学研究理事会(EPSRC)和Johnson Matthey公司联合颁发的Dorothy Hodgkin Postgraduate Awards,由欧洲催化学会联合会(EFCATS)颁发的EFCATS PhD Student Award,以及由爱尔兰皇家科学院颁发的Royal Irish Academy Young Chemist’s Prize等奖项。2015年5月加入上海科技大学物质科学与技术学院,任职助理教授、研究员。
  研究介绍  
研究兴趣包括多相催化,表面化学,计算化学和催化材料设计等方面,目前主要专注于解决可再生能源利用与环境保护过程中的催化问题。运用密度泛函理论(Density Functional Theory)计算手段对催化剂表面的化学反应机理及反应活性物种进行热力学与动力学分析。发展相关程序包对反应路径进行智能化动态模拟,同时利用误差分析的手段对计算所得结果进行可靠性分析,目标是运用理论计算的方法筛选与设计出理想的催化材料与催化活性位,并指导后续的催化剂的制备,表征与测试。
  科研成果  


P. Wu and B. Yang,* Significance of Surface Formate Coverage on the Reaction Kinetics of Methanol Synthesis from CO2 Hydrogenation over Cu, ACS Catal., 2017, 7, 7187-7195


K. Wang and B. Yang,* Theoretical Understandings on the Selectivity of Acrolein Hydrogenation over Silver Surfaces: Non-Horiuti-Polanyi Mechanism is the Key, Catal. Sci. Technol., 2017, 7, 4024-4033


K. Yang and B. Yang,* Surface Restructuring of Cu-based Single-atom Alloy Catalysts under Reaction Conditions: The Essential Role of Adsorbates, Phys. Chem. Chem. Phys., 2017, DOI: 10.1039/C7CP02152F 


B. Yang,* R. Burch, C. Hardacre,* P. Hu,* P. Hughes, Selective Hydrogenation of Acetylene over Cu(211), Ag(211) and Au(211): Horiuti-Polanyi Mechanism vs. Non-Horiuti-Polanyi Mechanism, Catal. Sci. Technol., 2017, 7, 1508-1514 


P.P. Wu and B. Yang,* Theoretical Insights into the Promotion Effect of Subsurface Boron for the Selective Hydrogenation of CO to Methanol over Pd Catalysts, Phys. Chem. Chem. Phys., 2016, 18, 21720-21729 


Y. Gu, Y.H. Zhao,* P.P. Wu, B. Yang,* N.T. Yang, Y. Zhu,* Bimetallic PtxCoy Nanoparticles with Curved Faces for Highly Efficient Hydrogenation of Cinnamaldehyde, Nanoscale, 2016, 8, 10896-10901 


B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu,
Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis, ACS Catal., 2014, 4, 182-186


B. Yang, R. Burch, C. Hardacre, P. Hu and P. Hughes, Mechanistic Study of 1, 3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations, J. Phys. Chem. C, 2014, 118, 1560-1567


B. Yang, R. Burch, C. Hardacre, P. Hu and P. Hughes, Selective Hydrogenation of Acetylene over Pd-Boron Catalysts: A Density Functional Study, J. Phys. Chem. C, 2014, 118, 3664-3671


B. Yang, X.-Q. Gong, H.-F. Wang, X.-M. Cao, J. Rooney and P. Hu, Evidence to Challenge the Universality of the Horiuti-Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti-Polanyi Mechanism, J. Am. Chem. Soc., 2013, 135, 15244-15250 (Highlighted by Nature China, Catalysis: A new way to bind)


B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu, Influence of Surface Structures, Subsurface Carbon and Hydrogen and Surface Alloying on the Activity and Selectivity of Acetylene Hydrogenation on Pd Surfaces: a Density Functional Theory Study, J. Catal., 2013, 305, 264-276


B. Yang, R. Burch, C. Hardacre, G. Headdock, and P. Hu, Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation, ACS Catal., 2012, 2, 1027-1032