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Enhanced Rate Performance of Al-Doped Li-Rich Layered Cathode Material via Nucleation and Post-solvothermal Method 期刊论文
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2018, 卷号: 6, 期号: 4, 页码: 4625-4632
作者:  Yang, Wenchao;  Xie, Yu;  Jiang, Jicheng;  Sun, Deye;  Ma, Xiaodi;  Lan, Zhenggang;  Jin, Yongcheng
收藏  |  浏览/下载:332/0  |  提交时间:2018/09/06
Lithium Ion Batteries  Li-rich Material  Al Doping  High Rate Performance  Density Functional Theory  
Mechanistic Insights into Ethylene Transformations on Ir(111) by Density Functional Calculations and Microkinetic Modeling 期刊论文
CHEMPHYSCHEM, 2017, 卷号: 18, 期号: 8, 页码: 906-916
作者:  Shi, Xue-Rong;  Kong, Haijuan;  Wang, Shengguang;  Wang, Hui;  Qin, Zhangfeng;  Wang, Jianguo
收藏  |  浏览/下载:210/0  |  提交时间:2017/12/22
Carbon Monomers  Density Functional Theory  Ethylene  Ir(111)  Microkinetic Modeling  
Performance of density functional theory on the anisotropic halogen center dot center dot center dot halogen interactions and potential energy surface: Problems and possible solutions 期刊论文
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2016, 卷号: 116, 期号: 9, 页码: 710-717
作者:  Liu, Fang;  Du, Likai;  Zhang, Dongju;  Gao, Jun
收藏  |  浏览/下载:200/0  |  提交时间:2016/07/12
Potential Energy Surface  Halogen Center Dot Center Dot Center Dot Halogen Interactions  Density Functional Theory  Anisotropic Distortion  Benchmark Studies  
Role of ReOx in Re-modified Rh/ZrO2 and Ir/ZrO2 catalysts in glycerol hydrogenolysis: Insights from first-principles study 期刊论文
CHINESE JOURNAL OF CATALYSIS, 2013, 卷号: 34, 期号: 9, 页码: 1656-1666
作者:  Guan, Jing;  Chen, Xiufang;  Peng, Gongming;  Wang, Xicheng;  Cao, Quan;  Lan, Zhenggang;  Mu, Xindong
浏览  |  Adobe PDF(2734Kb)  |  收藏  |  浏览/下载:471/88  |  提交时间:2014/03/24
Density Functional Theory  Glycerol Hydrogenolysis  Propanediol  Re-modified  Metal Catalyst  Thermodynamics