新材料,石油炼制,石油化工,精细化工

物理化学，理论与计算催化化学

Electronic Structure;Ab Initio Calculations;Molecular Dynamics;Density Functional Theory;Transition Metal;Hydrogen Storage;Hydrogen Bond;Mechanical Properties;Binding Energy;Electrical Conductivity

1. Toward N-Doped Graphene Via Solvothermal Synthesis
Dehui Deng; Xiulian Pan; Liang Yu; Yi Cui; Yeping Jiang; Jing Qi; Wei-Xue Li; Qiang Fu; Xucun Ma; Qikun Xue; Gongquan Sun; Xinhe Bao
Chemistry of materials, 2011

2. Engineering the Electronic Structure of Single Atom Ru Sites Via Compressive Strain Boosts Acidic Water Oxidation Electrocatalysis
Yancai Yao; Sulei Hu; Wenxing Chen; Zheng-Qing Huang; Weichen Wei; Tao Yao; Ruirui Liu; Ketao Zang; Xiaoqian Wang; Geng Wu; Wenjuan Yuan; Tongwei Yuan; Baiquan Zhu; Wei Liu; Zhijun Li
Nature Catalysis, 2019

3. In-situ Structure and Catalytic Mechanism of NiFe and CoFe Layered Double Hydroxides During Oxygen Evolution
Fabio Dionigi; Zhenhua Zeng; Ilya Sinev; Thomas Merzdorf; Siddharth Deshpande; Miguel Bernal Lopez; Sebastian Kunze; Ioannis Zegkinoglou; Hannes Sarodnik; Dingxin Fan; Arno Bergmann; Jakub Drnec; Jorge Ferreira de Araujo; Manuel Gliech; Detre Teschner
Nature Communications, 2020

4. Water-Mediated Mars–Van Krevelen Mechanism for CO Oxidation on Ceria-Supported Single-Atom Pt1 Catalyst
Chunlei Wang; Xiang-Kui Gu; Huan Yan; Yue Lin; Junjie Li; Dandan Liu; Wei-Xue Li; Junling Lu
ACS CATALYSIS, 2017

5. Crystallographic Dependence of CO Activation on Cobalt Catalysts: HCP Versus FCC.
Jin-Xun Liu; Hai-Yan Su; Da-Peng Sun; Bing-Yan Zhang; Wei-Xue Li
Journal of the American Chemical Society, 2013

6. Sabatier Principle of Metal-Support Interaction for Design of Ultrastable Metal Nanocatalysts.
Sulei Hu; Wei-Xue Li
SCIENCE, 2021

7. Atomistic Theory of Ostwald Ripening and Disintegration of Supported Metal Particles under Reaction Conditions
R. H. Ouyang; Wei-Xue Li
Journal of the American Chemical Society, 2013

8. Oxygen Adsorption on Ag(111): A Density-Functional Theory Investigation
WX Li; C Stampfl; M Scheffler
PHYSICAL REVIEW B, 2002

9. Disentangling the Size-Dependent Geometric and Electronic Effects of Palladium Nanocatalysts Beyond Selectivity
Hengwei Wang; Xiang-Kui Gu; Junling Lu; Wei-Xue Li
Science Advances, 2019

1. 合成气制碳二含氧化物的密度泛函理论研究
立项时间: 2009-2011 项目经费：330000

2. 超薄氧化物薄膜催化性质的第一性原理研究
立项时间: 2012-2015 项目经费：610000

3. 表面催化理论
立项时间: 2013-2016 项目经费：2000000

4. 碳基载能分子高效转化的理论计算研究
立项时间: 2017-2020 项目经费：2700000

5. 铂（111）面的氧化及其对催化活性影响的理论研究
立项时间: 2006-2008 项目经费：270000