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个人经历 Personal experience 工作经历 教育经历 准聘教授  2021.06—至今  西北工业大学材料学院副研究员  2018.09—2021.06  美国  得克萨斯大学奥斯汀分校博士后  2013.09—2018.09  美国  得克萨斯大学奥斯汀分校 本科（BSc） 2002.09—2006.06 中国 武汉大学 应用物理硕士（MS） 2007.09—2009.06 中国 武汉大学 凝聚态物理博士（PhD） 2009.09—2013.08 美国匹兹堡大学 材料科学

教育教学

科学研究 Scientific Research 第一性原理计算、理论催化，氢能转化、催化剂设计

荣誉获奖

学术成果 Academic Achievements 代表论文：(1) Zhiyao Duan; Graeme Henkelman*; Surface Charge and Electrostatic Spin Crossover Effects in CoN4 Electrocatalysts, ACS Catalysis, 2020, 10(20): 12148-12155. (2) Zhiyao Duan; Graeme Henkelman*; Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations, The Journal of Physical Chemistry C, 2020, 124 (22): 12016-12023.(3) Zhiyao Duan; Graeme Henkelman*; Theoretical Resolution of the Exceptional Oxygen Reduction Activity of Au (100) in Alkaline Media, ACS Catalysis, 2019, 9(6): 5567-5573.(4) Jamie A. Trindell#; Zhiyao Duan#; Graeme Henkelman*; Richard M. Crooks*;Well-Defined Nanoparticle Electrocatalysts for the Refinement of Theory, Chemical Reviews, 2019, 120(2): 814-850.(5) Nevena Ostojic#; Zhiyao Duan#; Aigerim Galyamova; Graeme Henkelman*; Richard M Crooks*; Electrocatalytic Study of the Oxygen Reduction Reaction at Gold Nanoparticles in the Absence and Presence of Interactions with SnOx Supports , Journal of the American Chemical Society, 2018, 140(42): 13775-13785.(6) Zhiyao Duan; Graeme Henkelman; Calculations of CO Oxidation over a Au /TiO2 Catalyst: A Study of Active Sites, Catalyst Deactivation, and Moisture Effects , ACS Catalysis, 2018, 8(2): 1376-1383.(7) Zhiyao Duan; Graeme Henkelman*; CO Oxidation at the Au/TiO2 Boundary: The Role of the Au/Ti-5c Site , ACS Catalysis, 2015, 5(3): 1589-1595.(8) Lu Bai#; Zhiyao Duan#*; Xudong Wen; Rui Si; Qiaoqiao Zhang; Jingqi Guan*; Highly Dispersed Ruthenium-Based Multifunctional Electrocatalyst , ACS Catalysis, 2019, 9(11): 9897-9904.(9) Zhiyao Duan#; Janis Timoshenko#; Pranaw Kunal; Stephen D.House; Haqin Wan; Karalee Jarvis; Cecile Bonifacio; Judith C.Yang; Richard M.Crooks;Anatoly I.Frenkel; Simon M.Humphrey; Graeme Henkelman*; Structural characterization of heterogeneous RhAu nanoparticles from a microwave-assisted synthesis, Nanoscale, 2018, 10(47): 22520-22532.(10) Zhiyao Duan; Graeme Henkelman*; Calculations of the pH-Dependent Onset Potential for CO Electro-oxidation on Au (111), Langmuir, 2018, 34(50): 15268-15275.(11) Luo Long#; Zhiyao Duan#; Li Hao; Kim Joohoon; Henkelman Graeme*;Crooks Richard M*; Tunability of the Adsorbate Binding on Bimetallic Alloy Nanoparticles for the Optimization of Catalytic Hydrogenation , Journal of the American Chemical Society, 2017, 139(15): 5538-5546.(12) Zhiyao Duan; Henkelman Graeme*; O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation , Physical Chemistry Chemical Physics, 2016, 18(7): 5486-5490.(13) Zhiyao Duan#; Li Yuanyuan#; Timoshenko Janis; Chill Samuel T; Anderson Rachel M; Yancey David F; Frenkel Anatoly I*; Crooks Richard M*; Henkelman Graeme*; A combined theoretical and experimental EXAFS study of the structure and dynamics of Au147 nanoparticles , Catalysis Science & Technology, 2016, 6( 18): 6879-6885.(14) Zhiyao Duan; Henkelman Graeme*; CO Oxidation on the Pd(111) Surface ,ACS Catalysis, 2014, 4(10): 3435-3443.(15) Zhiyao Duan; Wang Guofeng*; Comparison of Reaction Energetics for Oxygen Reduction Reactions on Pt(100), Pt(111), Pt/Ni(100), and Pt/Ni(111) Surfaces: A First-Principles Study , Journal of Physical Chemistry C, 2013, 117 (12): 6284-6292.(16) Zhiyao Duan; Wang Guofeng*; A first principles study of oxygen reduction reaction on a Pt(111) surface modified by a subsurface transition metal M (M = Ni, Co, or Fe) , Physical Chemistry Chemical Physics, 2011, 13(45) : 20178-20187.(17) Zhiyao Duan; Wang Guofeng*; Monte Carlo simulation of surface segregation phenomena in extended and nanoparticle surfaces of Pt-Pd alloys ,Journal of Physics: Condensed Matter, 2011, 23(47): 475301.(18) Zhiyao Duan; Zhong Jun; Wang Guofeng*; Modeling surface segregation phenomena in the (111) surface of ordered Pt3Ti crystal , Journal of Chemical Physics, 2010, 133(11): 114701.

科学研究

学术成果

综合介绍