Prediction of Ir0.5M0.5O2 (M = Cr, Ru or Pb) Mixed Oxides as Active Catalysts for Oxygen Evolution Reaction from First-Principles Calculations

2015 ◽  
Vol 58 (10-11) ◽  
pp. 675-681 ◽  
Author(s):  
Ya Song ◽  
Ji Yang ◽  
Xue-Qing Gong
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Mixed Oxides ◽  
First Principles Calculations

scholarly journals Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

2018 ◽  
Vol 54 (36) ◽  
pp. 4625-4628
Author(s):  
Santosh K. Suram ◽  
Lan Zhou ◽  
Aniketa Shinde ◽  
Qimin Yan ◽  
Jie Yu ◽  
...  
Keyword(s):  
Band Gap ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Manganese Oxides ◽  
Band Alignment ◽  
First Principles Calculations ◽  
Solar Fuel ◽  
Nickel Manganese

Combinatorial photoelectrochemistry combined with first principles calculations demonstrate that NiMnO3 and its mixture with Ni6MnO8 are photoanodes with phenomenal absorptivity and band alignment to the oxygen evolution reaction.

Two-dimensional Pd3P2S8 semiconductors as photocatalysts for the solar-driven oxygen evolution reaction: a theoretical investigation

2018 ◽  
Vol 6 (46) ◽  
pp. 23495-23501 ◽  
Author(s):  
Yu Jing ◽  
Thomas Heine
Keyword(s):  
Oxygen Evolution ◽  
Theoretical Investigation ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Two Dimensional ◽  
First Principles Calculations

On the basis of first principles calculations, we propose Pd3P2S8 monolayer and bilayer, two-dimensional semiconductors, whose layered bulk parent crystals are experimentally reported, as promising photocatalysts for the solar-driven oxygen evolution reaction.

First-Principles Investigation of Two-Dimensional Covalent Organic Frameworks Electrocatalysts for Oxygen Evolution/Reduction and Hydrogen Evolution Reactions

2021 ◽  
Author(s):  
Jing Ji ◽  
Cunjin Zhang ◽  
Shuaibo Qin ◽  
Peng Jin
Keyword(s):  
Renewable Energy ◽  
Hydrogen Evolution ◽  
Oxygen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Energy Applications ◽  
Hydrogen Evolution Reactions

The oxygen evolution reaction (OER), oxygen reduction reaction (ORR), and hydrogen evolution reaction (HER) all have attracted much attention due to their utmost importance for clean and renewable energy applications....

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...

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

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