基于密度泛函理论计算和进化算法的多相催化材料结构与活性研究

21573067
2015
B0302.化学模拟与应用
龚学庆
面上项目
教授
华东理工大学
65万元
多相催化;催化机理;进化算法;密度泛函理论;催化材料构效关系
2016-01-01到2019-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Unique adsorption behaviors of NO and O2 at hydrogenated anatase TiO2(101) 期刊论文 Li Fei;Huang Wen-Hao;Gong Xue-Qing
2 Calcination Atmosphere Regulated Morphology and Catalytic Performance of Pt/SiO2 in Gas-phase Oxidative Dehydrogenation of KA-oil 期刊论文 Hong Wei;Wang Zhi-Qiang;Zou Shihui;Zhou Yuheng;Lu Linfang;Zhou Qiuyue;Gong Xue-Qing;Fan Jie
3 A first-principles molecular dynamics study on the surface lattice oxygen of ceria 期刊论文 Zhong Sen Yan;Gong Xue Qing
4 Monolayer Intermixed Oxide Surfaces: Fe, Ni, Cr, and V Oxides on Rutile TiO2(011) 期刊论文 Halpegamage Sandamali;Wen Zhan-Hui;Gong Xue-Qing;Batzill Matthias
5 一种测量晶体表面结构之间距离的方法 专利 龚学庆;丁攀;卢冠忠;胡培君;王海丰;曹宵鸣;郭杨龙;郭耘;王艳芹;王筠松
6 Ligand-mediated bifunctional catalysis for enhanced oxygen reduction and methanol oxidation tolerance in fuel cells 期刊论文 Lu Linfang;Wang Zhiqiang;Zou Shihui;Zhou Yuheng;Hong Wei;Li Renhong;Xiao Liping;Liu Juanjuan;Gong Xue-Qing;Fan Jie
7 Genetic algorithm aided density functional theory simulations unravel the kinetic nature of Au(100) in catalytic CO oxidation 期刊论文 Fang Yi;Gong Xueqing
8 ZnO supported on Cu2O{100} enhances charge transfer in dimethyldichlorosilane synthesis 期刊论文 Li Jing;Ni Zibin;Ji Yongjun;Zhu Yongxia;Liu Hezhi;Zhang Yu;Gong Xue Qing;Zhong Ziyi;Su Fabing
9 A DFT plus U revisit of reconstructed CeO2(100) surfaces: structures, thermostabilities and reactivities 期刊论文 Zhou Chong Yuan;Wang Dong;Gong Xue Qing
10 Fe(II)Ti(IV)O-3 mixed oxide monolayer at rutile TiO2(011): Structures and reactivities 期刊论文 Wen Zhan-Hui;Halpegamage Sandamali;Gong Xue-Qing;Batzill Matthias
11 Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations 期刊论文 Ding Pan;Gong Xue-Qing
12 N-Annulated perylene-based organic dyes sensitized graphitic carbon nitride to form an amide bond for efficient photocatalytic hydrogen production under visible-light irradiation 期刊论文 Yu Fengtao;Wang Zhiqiang;Zhang Shicong;Yun Kang;Ye Haonan;Gong Xueqing;Hua Jianli;Tian He
13 A DFT plus U study of the structures and reactivities of polar CeO2(100) surfaces 期刊论文 Zhong Su-Hong;Lu Guanzhong;Gong Xue-Qing
14 A DFT plus U study of the catalytic degradation of 1,2-dichloroethane over CeO2 期刊论文 Yin Li-Li;Lu Guanzhong;Gong Xue-Qing
15 A DFT plus U study of V, Cr and Mn doped CeO2(111) 期刊论文 Wang Jing;Gong Xue-Qing
16 Octahedral-shaped perovskite CaCu3Ti4O12 with dual defects and coexposed {(001), (111)} facets for visible-light photocatalysis 期刊论文 Hailili Reshalaiti;Wang Zhi Qiang;Gong Xue Qing;Wang Chuanyi
17 An Ordered Mixed Oxide Monolayer Formed by Iron Segregation on Rutile-TiO2(011): Structural Determination by X-ray Photoelectron Diffraction 期刊论文 Halpegamage Sandamali;Bignardi Luca;Lacovig Paolo;Kramer Alan;Wen Zhan-Hui;Gong Xue-Qing;Lizzit Silvano;Batzill Matthias
18 Activity and selectivity of propane oxidative dehydrogenation over VO3/CeO(2()111) catalysts: A density functional theory study 期刊论文 Huang Chang;Wang Zhi-Qiang;Gong Xue-Qing
19 Molecular Engineering of Donor-Acceptor Conjugated Polymer/g-C3N4 Heterostructures for Significantly Enhanced Hydrogen Evolution Under Visible-Light Irradiation 期刊论文 Yu Fengtao;Wang Zhiqiang;Zhang Shicong;Ye Haonan;Kong Kangyi;Gong Xueqing;Hua Jianli;Tian He
20 Hydrodeoxygenation of butyric acid at multi-functional Nb2O5 catalyst: A density functional theory study 期刊论文 Zhuang Xiao-Jing;Xia Qi-Neng;Wang Yan-Qin;Tsang Shik Chi Edman;Gong Xue-Qing
21 Theoretical Study of Twinning Boundaries in Twinned Gold Nanorod Using Evolutionary Algorithms Aided Computational Simulations 期刊论文 Nie Ting;Gong Xue-Qing
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