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).

A DFT-D study of the interaction of methane, carbon monoxide, and nitrogen with cation-exchanged SAPO-34

2015 ◽  
Vol 230 (5) ◽  
Author(s):  
Michael Fischer ◽  
Robert G. Bell
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Guest Molecules ◽  
Semi Empirical ◽  
Methane Carbon

AbstractDensity-functional theory calculations including a semi-empirical dispersion correction (DFT-D) are employed to study the interaction of small guest molecules (CH

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.

Ab initio screening of cation-exchanged zeolites for biofuel purification

2019 ◽  
Vol 4 (4) ◽  
pp. 882-892 ◽  
Author(s):  
Hicham Jabraoui ◽  
Ibrahim Khalil ◽  
Sébastien Lebègue ◽  
Michael Badawi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Correction ◽  
Functional Theory

Using periodic density functional theory calculations combined with four dispersion-correction schemes, we have investigated the adsorption of phenol, toluene and water for various cation-exchanged faujasite zeolites.

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.

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