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.

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).

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...

Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline: A DFT study

Nanoscale ◽  
2021 ◽  
Author(s):  
Chunhua Yang ◽  
Yang Wu ◽  
Yuxiu Wang ◽  
He-Na Zhang ◽  
Liang-Hui Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

In alkaline, the electrocatalytic oxygen evolution reaction (OER) of dual transition metal atoms (2TM) nitrogen-decorated graphene as double-atom catalysts (DACs) has received special attention. Here, using density functional theory (DFT)...

Tailoring the catalytic activity of nickel sites in NiFe2O4 by cobalt substitution for highly enhanced oxygen evolution reaction

2021 ◽  
Author(s):  
Zhe Zhang ◽  
Xiaodong Yan ◽  
Jiangyong Liu ◽  
Bing Liu ◽  
Zhi-Guo Gu
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Dft Calculations ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Active Centers ◽  
Functional Theory ◽  
Cobalt Substitution ◽  
Fe Sites

Density functional theory (DFT) calculations predict that Fe sites are the preferred active centers for OER, while Ni centers are activated at higher potentials. Tuning the local electronic environment of...

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.

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