Economical Fe-doped Ta2O5 electrocatalyst toward efficient oxygen evolution: a combined experimental and first-principles study

2017 ◽  
Vol 7 (3) ◽  
pp. 563-569 ◽  
Author(s):  
Aihong Liu ◽  
Zhe Chen ◽  
Xiangxia Wei ◽  
Wen Xiao ◽  
Jun Ding
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
First Principles Study ◽  
Image Position

Abstract

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).

Electrocatalytic Performance of Mn-adsorbed g-C3N4: A First-Principles Study

2021 ◽  
Author(s):  
Liu Guo ◽  
Rui Li ◽  
Jiawei Jiang ◽  
Ji-Jun Zou ◽  
Wenbo Mi
Keyword(s):  
Transition Metal ◽  
Oxygen Evolution ◽  
Active Center ◽  
Metal Atom ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Single Atom ◽  
Transition Metal Atom ◽  
First Principles Study ◽  
Magnetic Elements

Single-atom catalysts with magnetic elements as the active center have been widely exploited for efficient oxygen evolution reaction (OER) electrocatalyst. Here, different contents of transition metal atom Mn adsorbed on...

First-principles study of the structural, elastic and electronic properties of Pt3M alloys

2016 ◽  
Vol 31 (19) ◽  
pp. 2956-2963 ◽  
Author(s):  
Xuechao Li ◽  
Xi Chen ◽  
Lihong Han ◽  
Chengji Ruan ◽  
Pengfei Lu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Study ◽  
Image Position

Abstract

A first-principles study on hot crack mechanism in Mg-Al-Ca alloys

2012 ◽  
Vol 27 (12) ◽  
pp. 1631-1637 ◽  
Author(s):  
Hui Zhang ◽  
Shaoqing Wang
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Hot Crack ◽  
Image Position

Abstract

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