Transition Metal-doped Ru Nanoparticles Loaded on Metal Hydrides for Efficient Ammonia Synthesis from First Principles

2019 ◽  
Vol 124 (2) ◽  
pp. 1529-1534
Author(s):  
Takuya Nakao ◽  
Tomofumi Tada ◽  
Hideo Hosono
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Ammonia Synthesis ◽  
Metal Hydrides ◽  
Ru Nanoparticles ◽  
Metal Doped

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

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

First-principles prediction of ferromagnetism in transition-metal doped monolayer AlN

2018 ◽  
Vol 122 ◽  
pp. 171-180 ◽  
Author(s):  
Shiyao Wang ◽  
Yurong An ◽  
Congwei Xie ◽  
Heng Zhang ◽  
Qingfeng Zeng
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Doped

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

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
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