scholarly journals A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface

2017 ◽  
Vol 19 (10) ◽  
pp. 7399-7409 ◽  
Author(s):  
Isaac W. Boateng ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Mechanism ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Nickel Metal ◽  
Functional Theory ◽  
Nickel Metal Hydride ◽  
Lanthanum Ferrite ◽  
Spin Polarized

Lanthanum ferrite (LaFeO3) is a technologically important electrode material for nickel–metal hydride batteries, energy storage and catalysis. In the present study, we have employed spin-polarized density functional theory calculations, with the Hubbard U correction (DFT+U), to unravel the adsorption mechanism of H2 on the LaFeO3(010) surface.

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.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

scholarly journals Excess charge driven dissociative hydrogen adsorption on Ti2O4−

2017 ◽  
Vol 19 (34) ◽  
pp. 23154-23161 ◽  
Author(s):  
Xiaowei Song ◽  
Matias R. Fagiani ◽  
Sreekanta Debnath ◽  
Min Gao ◽  
Satoshi Maeda ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Excess Charge ◽  
Functional Theory

The mechanism of dissociative D2 adsorption on Ti2O4− is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations.

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

scholarly journals Size-dependent trends in the hydrogen evolution activity and electronic structure of MoS2 nanotubes

2021 ◽  
Author(s):  
Charlie Ruffman ◽  
James Thomas Alan Gilmour ◽  
Anna L. Garden
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Free Energies ◽  
Functional Theory ◽  
Size Dependent ◽  
First Time

The thermodynamics of hydrogen evolution on MoS2 nanotubes is studied for the first time using periodic density functional theory calculations to obtain hydrogen adsorption free energies (ΔGH ads) on pristine...

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