scholarly journals First-principles study of hydrogen adsorption in metal-doped COF-10

2010 ◽  
Vol 133 (15) ◽  
pp. 154706 ◽  
Author(s):  
Miao Miao Wu ◽  
Qian Wang ◽  
Qiang Sun ◽  
Puru Jena ◽  
Yoshiyuki Kawazoe
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study ◽  
Metal Doped

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Magnetism in transition-metal-doped ZnO: A first-principles study

2012 ◽  
Vol 112 (2) ◽  
pp. 023913 ◽  
Author(s):  
Gangxu Gu ◽  
Gang Xiang ◽  
Jia Luo ◽  
Hongtao Ren ◽  
Mu Lan ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Doped Zno ◽  
Metal Doped

Magnetism in transition-metal-doped germanene: A first-principles study

2016 ◽  
Vol 118 ◽  
pp. 112-116 ◽  
Author(s):  
Minglei Sun ◽  
Qingqiang Ren ◽  
Sake Wang ◽  
Yajun Zhang ◽  
Yanhui Du ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Study ◽  
Metal Doped

Hydrogen adsorption on L12-Al3X(X = Zr, Sc) surface and its diffusion in the bulk: A first-principles study

Vacuum ◽  
2020 ◽  
Vol 182 ◽  
pp. 109680
Author(s):  
Yu Liu ◽  
XieYi Zhang ◽  
Zheng-Bing Xiao ◽  
YuanChun Huang
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

2012 ◽  
Vol 541 ◽  
pp. 250-255 ◽  
Author(s):  
Liang Wu ◽  
Tingjun Hou ◽  
Yi Wang ◽  
Yanfei Zhao ◽  
Zhenyu Guo ◽  
...  
Keyword(s):  
Phase Transition ◽  
Zinc Oxide ◽  
Transition Metal ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Study ◽  
Metal Doped

A first-principles study of hydrogen adsorption on Ni-decorated defective GaN monolayer

2020 ◽  
Vol 316-317 ◽  
pp. 113951
Author(s):  
Si-Qi Li ◽  
Guo-Xiang Chen ◽  
Xiao-Bo Fan ◽  
Rui-Xue Wang ◽  
Han-Xiao Li ◽  
...  
Keyword(s):  
First Principles ◽  
Hydrogen Adsorption ◽  
First Principles Study
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