scholarly journals First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery

2011 ◽  
Vol 84 (20) ◽  
Author(s):  
Yifei Mo ◽  
Shyue Ping Ong ◽  
Gerbrand Ceder
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Study ◽  
Lithium Peroxide ◽  
Air Battery

The doping effect on the catalytic activity of graphene for oxygen evolution reaction in a lithium–air battery: a first-principles study

2015 ◽  
Vol 17 (22) ◽  
pp. 14605-14612 ◽  
Author(s):  
Xiaodong Ren ◽  
Beizhou Wang ◽  
Jinzhen Zhu ◽  
Jianjun Liu ◽  
Wenqing Zhang ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Catalytic Effect ◽  
Doping Effect ◽  
First Principles Study ◽  
Air Battery ◽  
B Doping

B,P-codoped graphene has synergetic catalytic effect on O2 evolution of B-doping and Li+ desorption of P-doping.

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 Oxygen Evolution Reaction on the Oxygen-Containing Species Covered CoII-Exposing Co3O4 (100) Surface

2015 ◽  
Vol 145 (5) ◽  
pp. 1169-1176 ◽  
Author(s):  
Pengxiang Zhang ◽  
Yue Dong ◽  
Yongli Kou ◽  
Zuoyin Yang ◽  
Yaping Li ◽  
...  
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Study

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).

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