First‐Principles Simulations for Morphology and Structural Evolutions of Catalysts in Oxygen Evolution Reaction

ChemSusChem ◽  
2019 ◽  
Vol 12 (9) ◽  
pp. 1846-1857 ◽  
Author(s):  
Ye‐Fei Li
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
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.

First-principles study of crystalline CoWO4 as oxygen evolution reaction catalyst

RSC Advances ◽  
2014 ◽  
Vol 4 (47) ◽  
pp. 24692 ◽  
Author(s):  
Chen Ling ◽  
Li Qin Zhou ◽  
Hongfei Jia
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Study

First-Principles Study on Chromium-Substituted α-Cobalt Oxyhydroxides for Efficient Oxygen Evolution Reaction

2020 ◽  
Vol 3 (7) ◽  
pp. 6486-6491 ◽  
Author(s):  
Umair Shamraiz ◽  
Amin Badshah ◽  
Bareera Raza ◽  
Ivan R. Green
Keyword(s):  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Study

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.

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