scholarly journals Density Functional Theory Study of NiFeCo Trinary Oxy-Hydroxides for an Efficient and Stable Oxygen Evolution Reaction Catalyst

ACS Omega ◽  
2020 ◽  
Vol 5 (32) ◽  
pp. 20517-20524
Author(s):  
Habib Ullah ◽  
Adeline Loh ◽  
David P. Trudgeon ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Stable Oxygen

scholarly journals The importance of charge redistribution during electrochemical reactions: a density functional theory study of silver orthophosphate (Ag3PO4)

2019 ◽  
Vol 21 (18) ◽  
pp. 9531-9537 ◽  
Author(s):  
Xi Cao ◽  
Xueqing Zhang ◽  
Rochan Sinha ◽  
Shuxia Tao ◽  
Anja Bieberle-Hütter
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Electrochemical Activity ◽  
Electrochemical Reactions ◽  
Density Functional Theory Study ◽  
Charge Redistribution ◽  
Functional Theory

The charge redistribution during oxygen evolution reaction relates to the electrochemical activity as shown for Ag3PO4 structures.

Kinetics mechanism insights into the oxygen evolution reaction on the (110) and (022) crystal facets of β-Cu2V2O7

2020 ◽  
Vol 10 (15) ◽  
pp. 5129-5135
Author(s):  
Wenlong Guo ◽  
Xin Lian
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory

We study the kinetics mechanism for the oxygen evolution reaction (OER) on the (110) and (022) facets of β-Cu2V2O7 using the density functional theory and find that the (110) orientation is more OER active than (022).

Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO4? – a density functional theory study

2017 ◽  
Vol 41 (3) ◽  
pp. 1094-1102 ◽  
Author(s):  
Lili Wen ◽  
Kaining Ding ◽  
Shuping Huang ◽  
Yongfan Zhang ◽  
Yi Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Water Splitting ◽  
Oxygen Evolution ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Photocatalytic Water Splitting ◽  
Promising Strategy

F-Doping can be a promising strategy to modify the photocatalytic performance of mBiVO4 for hydrogen and oxygen evolution from water.

Accelerating the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte by decorating RuO2

2021 ◽  
Author(s):  
Kaifa Lu ◽  
Guanru Chang ◽  
Hui Zhang ◽  
Xin-Yao Yu
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Neutral Electrolyte ◽  
Kinetics Of

By combining density functional theory calculations and experiments, we have demonstrated that the decoration of RuO2 can effectively accelerate the oxygen evolution reaction kinetics of Co3O4 in neutral electrolyte.

Design of highly-efficient g-C3N4 based metal monoatom catalysts by two extra-NM1 atoms: Density functional theory simulations

2021 ◽  
Author(s):  
Miaogen Chen ◽  
Wenya Chang ◽  
Yaxin Shi ◽  
Wei Liu ◽  
Can Li
Keyword(s):  
Density Functional Theory ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Carbon Nitride ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Functional Theory ◽  
Highly Efficient

Graphitic carbon nitride (g-C3N4) is recognized as a favorable substrate of monoatom catalyst due to its uniform nanoholes for anchoring the metal monoatom, while the oxygen evolution reaction (OER) overpotential...

Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs

2015 ◽  
Vol 17 (43) ◽  
pp. 28943-28949 ◽  
Author(s):  
Zhongnan Xu ◽  
John R. Kitchin
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Oxide Catalysts ◽  
Structure Sensitivity ◽  
Functional Theory ◽  
Crystal And Electronic Structure

The structure-sensitivity of oxide catalysts is explored using density functional theory. The potential activities of undiscovered, oxide polymorphs are evaluated for use in the oxygen evolution reaction.

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