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Interplay Between Site Activity and Density of BCC Iron for Ammonia Synthesis Based on First-Principles Theory 期刊论文
CHEMCATCHEM, 2019, 卷号: 11, 期号: 7, 页码: 1928-1934
Authors:  Zhang, Bing-Yan;  Su, Hai-Yan;  Liu, Jin-Xun;  Li, Wei-Xue
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Heterogeneous Catalysis  Density Functional Calculations  Iron  Kinetics  Ammonia synthesis  
Synthesis of Pure Silica MWW Zeolite in Fluoride Medium by Using an Imidazolium-Based Long Dication 期刊论文
CHEMISTRY-A EUROPEAN JOURNAL, 2019, 卷号: 25, 期号: 6, 页码: 1561-1572
Authors:  Lu, Peng;  Gomez-Hortiguela, Luis;  Camblor, Miguel A.
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density functional calculations  fluoride media  molecular mechanics  structure directing agent  zeolites  
Reaction Mechanisms of Well-Defined Metal-N-4 Sites in Electrocatalytic CO2 Reduction 期刊论文
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2018, 卷号: 57, 期号: 50, 页码: 16339-16342
Authors:  Zhang, Zheng;  Xiao, Jianping;  Chen, Xue-Jiao;  Yu, Song;  Yu, Liang;  Si, Rui;  Wang, Yong;  Wang, Suheng;  Meng, Xianguang;  Wang, Ye;  Tian, Zhong-Qun;  Deng, Dehui
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cobalt  density-functional calculations  electrochemistry  reaction mechanisms  reduction  
Pd-Containing Nanostructures for Electrochemical CO2 Reduction Reaction 期刊论文
ACS CATALYSIS, 2018, 卷号: 8, 期号: 2, 页码: 1510-1519
Authors:  Gao, Dunfeng;  Zhou, Hu;  Cai, Fan;  Wang, Jianguo;  Wang, Guoxiong;  Bao, Xinhe
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Electrochemical Co2 Reduction Reaction  Pd-containing Nanostructures  Active Site  Active Phase Transformation  Bimetallic Catalysts  Electrochemical Promotion Of Catalysis  Coupled Thermo- And Electrocatalysis  Density Functional Theory Calculations  
Structural and Electronic Properties of ConC3-/0 and ConC4-/0(n=1-4) Clusters: Mass-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations 期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 6, 页码: 717-726
Authors:  Xu, Xi-ling;  Yuan, Jin-yun;  Yang, Bin;  Xu, Hong-guang;  Zheng, Wei-jun
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Photoelectron Spectroscopy  Transition Metal Carbide  Structural Evolution  Density Functional Calculations  
Synthesis and Demonstration of Subnanometric iridium Oxide as Highly Efficient and Robust Water Oxidation Catalyst 期刊论文
ACS CATALYSIS, 2017, 卷号: 7, 期号: 9, 页码: 5983-5986
Authors:  Guan, Jingqi;  Li, Deng;  Si, Rui;  Miao, Shu;  Zhang, Fuxiang;  Li, Can
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Water Oxidation  Electrocatalysis  Density Functional Calculations  Iridium Oxide  Subnanometer  
Sensing mechanism for a fluorescent off-on chemosensor for cyanide anion 期刊论文
JOURNAL OF LUMINESCENCE, 2016, 卷号: 179, 页码: 203-210
Authors:  Li, Yang;  Chen, Junsheng;  Chu, Tian-Shu
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Sensing Mechanism  Density Functional Calculations  Intramolecular Charge Transfer  
Photodissociation and density functional calculations of A(2)M(+) and G(2)M(+) (A = adenine, G = guanine, M = Cu, Ag, and Au) cluster ions 期刊论文
Authors:  Cao, Guo-Jin;  Xu, Hong-Guang;  Xu, Xi-Ling;  Wang, Peng;  Zheng, Wei-Jun
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Photodissociation  Density Functional Calculations  Nucleobases  Cluster Cations  
Structural and Magnetic Properties of CoGen- (n=2-11) Clusters: Photoelectron Spectroscopy and Density Functional Calculations 期刊论文
CHEMPHYSCHEM, 2014, 卷号: 15, 期号: 18, 页码: 3987-3993
Authors:  Deng, Xiao-Jiao;  Kong, Xiang-Yu;  Xu, Xi-Ling;  Xu, Hong-Guang;  Zheng, Wei-Jun
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Density Functional Calculations  Cluster Compounds  Magnetic Properties  Photoelectron Spectroscopy  Semiconductors  
Can 2-pyrone derivative act as an effective pi-linker for dye-sensitized solar cells: a theoretical study? 期刊论文
Authors:  Dong, Hao;  Zan, Zhonghua;  Zhou, Xin
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Dye-sensitized Solar Cells  Molecular Design  2-pyrone  Triphenylamine Dyes  Density Functional Calculations