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Effective Ensemble of Pt Single Atoms and Clusters over the (Ni,Co)(OH)(2) Substrate Catalyzes Highly Selective, Efficient, and Stable Hydrogenation Reactions 期刊论文
ACS CATALYSIS, 2022, 页码: 8104-8115
作者:  Zhu, Lihua;  Sun, Yilun;  Zhu, Huaze;  Chai, Guoliang;  Yang, Zhiqing;  Shang, Congxiao;  Ye, Hengqiang;  Chen, Bing Hui;  Kroner, Anna;  Guo, Zhengxiao
收藏  |  浏览/下载：116/0  |  提交时间：2022/09/16
Pt single atoms and atomic clusters (SAACs)  (Ni,Co)(OH)(2) nanoparticles  hydrogenation reactions  synergistic effect  hydrogen spillover  
First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 卷号: 45, 期号: 46, 页码: 25555-25566
作者:  Xing, Weiwei;  Chen, Xing-Qiu;  Li, Xiaobing;  Ma, Yingche;  Chen, Bo;  Liu, Kui
收藏  |  浏览/下载：188/0  |  提交时间：2021/02/02
Hydrogen-vacancy interaction  fcc metals  Hydrogen clusters  Hydrogen molecule  Charge transfer  
Unified mechanism for hydrogen trapping at metal vacancies 期刊论文
International Journal of Hydrogen Energy, 2014, 卷号: 39, 期号: 21, 页码: 11321-11327
作者:  W. W. Xing;  X. Q. Chen;  Q. Xie;  G. Lu;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：116/0  |  提交时间：2015/01/14
Hydrogen-vacancy Interaction  Transition Metals  Hydrogen Clusters  Vacancy In Metals  Charge Transfer  Total-energy Calculations  Augmented-wave Method  Superabundant  Vacancies  Basis-set  Iron  Hydride  Steels  
Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study 期刊论文
Journal of Physical Chemistry A, 2011, 卷号: 115, 期号: 33, 页码: 9273-9281
作者:  C. Lu;  X. Y. Kuang;  Z. W. Lu;  A. J. Mao;  Y. M. Ma
Adobe PDF(977Kb)  |  收藏  |  浏览/下载：99/0  |  提交时间：2012/04/13
Effective Core Potentials  Ab-initio  Molecular Calculations  Silver  Clusters  Csau  Transition  Geometries  Hydrogen  Auride  Au  
Ruthenium nanoparticles immobilized in montmorillonite used as catalyst for methanolysis of ammonia borane 期刊论文
International Journal of Hydrogen Energy, 2010, 卷号: 35, 期号: 19, 页码: 10317-10323
作者:  H. B. Dai;  X. D. Kang;  P. Wang
Adobe PDF(1072Kb)  |  收藏  |  浏览/下载：93/0  |  提交时间：2012/04/13
Hydrogen Generation  Methanolysis  Ammonia Borane  Ruthenium  Nanoparticles  Montmorillonite  Hydrogen-storage Materials  Sodium-borohydride  Room-temperature  Generation  Nanocomposites  Hydrolysis  Clusters  Kinetics  
A first-principles study of the catalytic mechanism of the dehydriding reaction of LiNH(2) through adding Ti catalysts 期刊论文
Chinese Physics B, 2010, 卷号: 19, 期号: 4
作者:  H. Zhang;  G. L. Liu;  K. Z. Qi;  G. Y. Zhang;  M. Z. Xiao;  S. L. Zhu
Adobe PDF(598Kb)  |  收藏  |  浏览/下载：95/0  |  提交时间：2012/04/13
Linh(2)  First-principles Calculation  Dehydrogenating Properties  Ti  Catalytic Mechanism  Density-functional Theory  Hydrogen Storage Properties  Destabilization  Clusters  Nitride  
First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters 期刊论文
Physica E-Low-Dimensional Systems & Nanostructures, Physica E-Low-Dimensional Systems & Nanostructures, 2008, 2008, 卷号: 40, 40, 期号: 10, 页码: 3193-3198, 3193-3198
作者:  K. L. Yao;  Y. Min;  Z. L. Liu
Adobe PDF(661Kb)  |  收藏  |  浏览/下载：98/0  |  提交时间：2012/04/13
Density Functional Calculations  Density Functional Calculations  Cluster  Cluster  Spin Delocalization  Spin Delocalization  Spin  Spin  Polarization  Polarization  Self-assembled Monolayers  Self-assembled Monolayers  Small Gold Clusters  Small Gold Clusters  Hydrogen Storage  Hydrogen Storage  Electron-transport  Electron-transport  Carbon Nanotubes  Carbon Nanotubes  Room-temperature  Room-temperature  Methanethiol  Methanethiol  Adsorption  Adsorption  Surface  Surface  Nanoparticle  Nanoparticle  
First-principles study of alloying effect of transition metals on He in titanium ditritide 期刊论文
Journal of Nuclear Materials, 2006, 卷号: 354, 期号: 1-3, 页码: 36-48
作者:  Y. X. Wu;  R. Yang;  H. Zheng;  Y. M. Wang
收藏  |  浏览/下载：60/0  |  提交时间：2012/04/14
Electronic Population Analysis  Molecular Wave Functions  Hydrogen  Storage Alloys  Intermetallic Hydride  Bubble Formation  Iron Clusters  Helium  Tritides  Lcao  Overlap  
Transition metal alloying effects on chemical bonding in TiH2 期刊论文
Acta Materialia, 2002, 卷号: 50, 期号: 1, 页码: 109-120
作者:  R. Yang;  Y. M. Wang;  Y. Zhao;  L. B. Wang;  H. Q. Ye;  C. Y. Wang
收藏  |  浏览/下载：73/0  |  提交时间：2012/04/14
Bonding  Ab Initio Calculation  Hydrides  Electronic Structure  Electronic-structure  Intermetallic Hydride  Hydrogen Storage  Binding-energy  Band-structure  Zirconium  Dihydrides  Clusters  Niobium  Systems