O2 activation at the Au/MgO(001) interface boundary facilitates CO oxidation

2016 ◽  
Vol 18 (7) ◽  
pp. 5486-5490 ◽  
Author(s):  
Zhiyao Duan ◽  
Graeme Henkelman
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Co Oxidation ◽  
Work Function ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interface Boundary ◽  
Functional Theory ◽  
O2 Activation

Density functional theory calculations reveal that the work function of Au supported on MgO(001) is substantially reduced because of an interfacial dipole moment formed at the Au/MgO interface.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

Binuclear O2 activation and hydrogen transfer mechanism for aerobic oxidation of alcohols

2020 ◽  
Vol 10 (7) ◽  
pp. 2183-2192
Author(s):  
Zhiyun Hu ◽  
Hongyu Ge ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Aerobic Oxidation ◽  
Density Functional Theory Calculations ◽  
Transfer Mechanism ◽  
Functional Theory ◽  
O2 Activation ◽  
Oxidation Of Alcohols

Density functional theory calculations reveal a binuclear O2 activation and hydrogen transfer mechanism with spin-crossovers for aerobic oxidation of alcohols.

CO oxidation by MoS2-supported Au19 nanoparticles: effects of vacancy formation and tensile strain

2016 ◽  
Vol 18 (19) ◽  
pp. 13232-13238 ◽  
Author(s):  
Soonho Kwon ◽  
Kihyun Shin ◽  
Kihoon Bang ◽  
Hyun You Kim ◽  
Hyuck Mo Lee
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Tensile Strain ◽  
Density Functional Theory Calculations ◽  
Vacancy Formation ◽  
Oxidation Of Co ◽  
Functional Theory ◽  
Catalytic Oxidation Of Co

The mechanism of the catalytic oxidation of CO activated by MoS2-supported Au19 nanoparticles (NPs) was studied using density functional theory calculations.

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles

2019 ◽  
Vol 21 (14) ◽  
pp. 7661-7674 ◽  
Author(s):  
Afshan Mohajeri ◽  
Nasim Hassani
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Catalysis ◽  
Functional Theory ◽  
Oxidation Of Carbon Monoxide

Catalytic oxidation of carbon monoxide on perfect and defective structures of corrole complexes with aluminum, phosphorous and silicon have been investigated by performing density functional theory calculations.

Unusual effects of solvent polarity on capacitance for organic electrolytes in a nanoporous electrode

Nanoscale ◽  
2014 ◽  
Vol 6 (10) ◽  
pp. 5545-5550 ◽  
Author(s):  
De-en Jiang ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Dipole Moment ◽  
Density Functional ◽  
Solvent Polarity ◽  
Density Functional Theory Calculations ◽  
Organic Electrolyte ◽  
Functional Theory ◽  
Organic Electrolytes

Classical density functional theory calculations suggest that there is an optimal dipole moment for the solvent in an organic electrolyte supercapacitor.

Edge dominated electronic properties of MoS2/graphene hybrid 2D materials: edge state, electron coupling and work function

2017 ◽  
Vol 5 (20) ◽  
pp. 4845-4851 ◽  
Author(s):  
Meng Guo ◽  
Yanmei Yang ◽  
Yanhua Leng ◽  
Li Wang ◽  
Huomin Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Electronic Properties ◽  
Density Functional ◽  
2D Materials ◽  
Density Functional Theory Calculations ◽  
Edge State ◽  
Binding Pattern ◽  
Functional Theory ◽  
State Electron

The binding pattern, electronic properties and work function of MoS2 nanostructures stacked on a graphene substrate have been studied through density functional theory calculations.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

Tuning the work function of the silicene/4 × 4 Ag(111) surface

2019 ◽  
Vol 21 (13) ◽  
pp. 7165-7173 ◽  
Author(s):  
Patrick D. Taylor ◽  
Dale A. Osborne ◽  
Sherif Abdulkader Tawfik ◽  
Tetsuya Morishita ◽  
Michelle J. S. Spencer
Keyword(s):  
Density Functional Theory ◽  
Work Function ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Silver Surface ◽  
Functional Theory

The work function of the silicene/silver surface can be tuned via functionalisation, according to density-functional theory calculations.

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