scholarly journals A DFT study of molecular adsorption on Au–Rh nanoalloys

2016 ◽  
Vol 6 (18) ◽  
pp. 6916-6931 ◽  
Author(s):  
Ilker Demiroglu ◽  
Z. Y. Li ◽  
Laurent Piccolo ◽  
Roy L. Johnston
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Dft Study ◽  
Molecular Adsorption ◽  
Functional Theory

Density functional theory calculations are performed to investigate both mixing and adsorption properties of 38-atom and 79-atom Au–Rh nanoalloys at the nanoscale.

scholarly journals Large CO2 uptake on a monolayer of CaO

2017 ◽  
Vol 5 (5) ◽  
pp. 2110-2114 ◽  
Author(s):  
G. R. Berdiyorov ◽  
M. Neek-Amal ◽  
I. A. Hussein ◽  
M. E. Madjet ◽  
F. M. Peeters
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Strong Interaction ◽  
Density Functional ◽  
Gas Adsorption ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Co2 Uptake ◽  
Uptake Capacity ◽  
Functional Theory

Density functional theory calculations are used to study gas adsorption properties of a recently synthesized CaO monolayer. Due to its topology and strong interaction with the CO2 molecules, this material possesses a remarkably high CO2 uptake capacity and is highly selective towards CO2 against other major greenhouse gases.

Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

2016 ◽  
Vol 18 (28) ◽  
pp. 19118-19122 ◽  
Author(s):  
M. P. Andersson
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Adsorption ◽  
Dispersion Correction ◽  
Functional Theory

We have performed density functional theory calculations using our modified DFT-D2 dispersion correction for metals to investigate adsorption of a range of molecules on Pt(111).

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.

A DFT study on the interaction between 5-fluorouracil and B12N12 nanocluster

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104513-104521 ◽  
Author(s):  
Masoud Bezi Javan ◽  
Alireza Soltani ◽  
Zivar Azmoodeh ◽  
Nafiseh Abdolahi ◽  
Niloofar Gholami
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Enol Form ◽  
Dft Study ◽  
Drug Molecule ◽  
Functional Theory

The most stable interaction of 5-FU drug molecule from its nitrogen head (di-enol form) over B12N12 nano-cage is determined using density functional theory calculations.

Epoxidation of ethylene over Pt-, Pd- and Ni-doped graphene in the presence of N2O as an oxidant: a comparative DFT study

2017 ◽  
Vol 41 (18) ◽  
pp. 9815-9825 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Nasibeh Saeidi ◽  
Leila Dinparast
Keyword(s):  
Density Functional Theory ◽  
Ethylene Oxide ◽  
Density Functional ◽  
Graphene Nanosheets ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Catalytic Activities ◽  
The Density Functional Theory ◽  
Doped Graphene

The catalytic activities of Pt-, Pd-, and Ni-doped graphene nanosheets for the oxidation of ethylene to ethylene oxide by N2O molecule are compared using the density functional theory calculations.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

scholarly journals Catalytic water dissociation by greigite Fe 3 S 4 surfaces: density functional theory study

2016 ◽  
Vol 472 (2188) ◽  
pp. 20160080 ◽  
Author(s):  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Iron Sulfide ◽  
Density Functional Theory Calculations ◽  
Sulfide Mineral ◽  
Water Dissociation ◽  
Molecular Adsorption ◽  
Hydroxyl Groups ◽  
Functional Theory ◽  
Production Of Hydrogen

The iron sulfide mineral greigite, Fe 3 S 4 , has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001},{011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from the dissociation of water molecules on the surfaces. We systematically analysed the adsorption geometries and the electronic structure of both bare and hydroxylated surfaces. The sulfide surfaces presented a higher flexibility than the isomorphic oxide magnetite, Fe 3 O 4 , allowing perpendicular movement of the cations above or below the top atomic sulfur layer. We considered both molecular and dissociative water adsorption processes, and have shown that molecular adsorption is the predominant state on these surfaces from both a thermodynamic and kinetic point of view. We considered a second molecule of water which stabilizes the system mainly by H-bonds, although the dissociation process remains thermodynamically unfavourable. We noted, however, synergistic adsorption effects on the Fe 3 S 4 {001} owing to the presence of hydroxyl groups. We concluded that, in contrast to Fe 3 O 4 , molecular adsorption of water is clearly preferred on greigite surfaces.

scholarly journals A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics

2017 ◽  
Vol 19 (29) ◽  
pp. 19150-19158 ◽  
Author(s):  
Mahdi Shirazi ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Density Functional Theory ◽  
Reaction Kinetics ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Functional Theory ◽  
Chemical Identifier

In this study, we investigated the diffusion of H-atoms to the subsurface and their further diffusion into the bulk of a Ni(111) crystal by means of density functional theory calculations in the context of thermal and plasma-assisted catalysis.

scholarly journals Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting

2020 ◽  
Vol 22 (4) ◽  
pp. 2566-2579 ◽  
Author(s):  
H. Abdelsalam ◽  
W. O. Younis ◽  
V. A. Saroka ◽  
N. H. Teleb ◽  
S. Yunoki ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Wastewater Treatment ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Density Functional Theory Calculations ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Chemically Modified

The electronic and adsorption properties of chemically modified square hexagonal boron nitride quantum dots are investigated using density functional theory calculations.

Sign in / Sign up

Export Citation Format

Share Document