新材料,石油炼制,石油化工,精细化工

计算化学; 团簇和表面结构; 催化反应机理

Null;Density Function Theory;Cluster Compounds;Density Functional Calculations;Density Functional Theory;Mass Spectrometry;C-H Activation;Vanadium Oxide Cluster;Adsorption;Heterogeneous Catalysis

Density Functional Theory;Mass Spectrometry;Cluster Compounds;Density Functional Calculations;Methane Activation;C-h Activation;Radicals;DFT;Electronic Structure;Two-dimensional Materials

1. C-H Bond Activation by Oxygen-Centered Radicals over Atomic Clusters.
Xun-Lei Ding; Xiao-Nan Wu; Yan-Xia Zhao; Sheng-Gui He
Accounts of Chemical Research, 2011

2. Adsorption Energies of Molecular Oxygen on Au Clusters
XL Ding; ZY Li; JL Yang; JG Hou; QS Zhu
Journal of chemical physics online/The Journal of chemical physics/Journal of chemical physics, 2004

3. Carbon Dioxide Hydrogenation on Ni(110)
Erik Vesselli; Loredana De Rogatis; Xunlei Ding; Alessandro Baraldi; Letizia Savio; Luca Vattuone; Mario Rocca; Paolo Fornasiero; Maria Peressi; Alfonso Baldereschi; Renzo Rosei; Giovanni Comelli
Journal of the American Chemical Society, 2008

4. Characterization and Reactivity of Oxygen-Centred Radicals over Transition Metal Oxide Clusters
Yan-Xia Zhao; Xiao-Nan Wu; Jia-Bi Ma; Sheng-Gui He; Xun-Lei Ding
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011

5. Active Sites of Stoichiometric Cerium Oxide Cations (cemo2m+) Probed by Reactions with Carbon Monoxide and Small Hydrocarbon Molecules.
Xiao-Nan Wu; Yan-Xia Zhao; Wei Xue; Zhe-Chen Wang; Sheng-Gui He; Xun-Lei Ding
Physical Chemistry Chemical Physics, 2010

6. Ratiometric Fluorescent Sensor Based on Inhibition of Resonance for Detection of Cadmium in Aqueous Solution and Living Cells
Lin Xue; Guoping Li; Qing Liu; Huanhuan Wang; Chun Liu; Xunlei Ding; Shenggui He; Hua Jiang
INORGANIC CHEMISTRY, 2011

7. Transition Metal Oxide Clusters with Character of Oxygen-Centered Radical: a DFT Study
Yan-Xia Zhao; Xun-Lei Ding; Yan-Ping Ma; Zhe-Chen Wang; Sheng-Gui He
Theoretical Chemistry Accounts, 2010

8. Hydrogen-Assisted Transformation of Co2 on Nickel: the Role of Formate and Carbon Monoxide
Erik Vesselli; Michele Rizzi; Loredana De Rogatis; Xunlei Ding; Alessandro Baraldi; Giovanni Comelli; Letizia Savio; Luca Vattuone; Mario Rocca; Paolo Fornasiero; Alfonso Baldereschi; Maria Peressi
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2010

9. Hydrogen-Atom Abstraction from Methane by Stoichiometric Early Transition Metal Oxide Cluster Cations
Yan-Xia Zhao; Xiao-Nan Wu; Zhe-Chen Wang; Sheng-Gui He; Xun-Lei Ding
CHEMICAL COMMUNICATIONS, 2010

10. Room-Temperature Methane Activation by a Bimetallic Oxide Cluster AlVO4+
Zhe-Chen Wang; Xiao-Nan Wu; Yan-Xia Zhao; Jia-Bi Ma; Xun-Lei Ding; Sheng-Gui He
Chemical Physics Letters, 2010

1. 贵金属原子团簇的理论研究
立项时间: 2005-2005 项目经费：10000

2. 铜族与稀土二元金属氧化物团簇低温催化氧化一氧化碳的研究
立项时间: 2012-2015 项目经费：570000

3. 贵金属单原子催化剂活化和转化甲烷的机理研究
立项时间: 2016-2018 项目经费：810000

4. 一些重要有机功能分子间弱相互作用的密度泛函研究
立项时间: 2009-2011 项目经费：180000

5. COF材料吸附二氧化碳分子的理论研究
立项时间: 2022

6. 外加电场影响氮气分子活化的微观机理研究
立项时间: 2023

7. 在金团簇表面以二氧化碳与氢反应生成甲酸的机理研究
立项时间: 2021

8. 含三个活性金属原子的团簇体系活化转化氮气分子的机理研究
立项时间: 2021