A DFT-D study of hydrogen adsorption on functionalized graphene

RSC Advances ◽  
2015 ◽  
Vol 5 (19) ◽  
pp. 14400-14406 ◽  
Author(s):  
Mahamadou Seydou ◽  
Karima Lassoued ◽  
Frederik Tielens ◽  
François Maurel ◽  
Faycal Raouafi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Dispersion Correction ◽  
Functionalized Graphene ◽  
Functional Theory ◽  
Simulation Package

In this paper, we use density functional theory with dispersion correction functional (DFT-D) as implemented in the Vienna ab initio simulation package in order to investigate hydrogen adsorption on graphane (GH) and fluorographene (GF).

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

2019 ◽  
Vol 21 (16) ◽  
pp. 8434-8444 ◽  
Author(s):  
Paulo C. D. Mendes ◽  
Rafael Costa-Amaral ◽  
Janaina F. Gomes ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Density Functional ◽  
Dispersion Correction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oh Groups ◽  
Transition Metal Surfaces ◽  
Hydroxy Groups

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C3 molecules on close-packed transition metal surfaces through an ab initio method.

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 Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA® Software

Computation ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 63 ◽  
Author(s):  
Volker Eyert ◽  
Mikael Christensen ◽  
Walter Wolf ◽  
David Reith ◽  
Alexander Mavromaras ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Transition Metal Oxides ◽  
Disordered Systems ◽  
Density Functional ◽  
Industrial Applications ◽  
Functional Theory ◽  
Ab Initio Simulation ◽  
Computer Codes ◽  
Simulation Package

The development of density functional theory and the tremendous increase of compute power in recent decades have created a framework for the incredible success of modern computational materials engineering (CME). CME has been widely adopted in the academic world and is now established as a standard tool for industrial applications. As theory and compute resources have developed, highly efficient computer codes to solve the basic equations have been implemented and successively integrated into comprehensive computational environments leading to unprecedented increases in productivity. The MedeA software of Materials Design combines a set of comprehensive productivity tools with leading computer codes such as the Vienna Ab initio Simulation Package (VASP), LAMMPS, GIBBS and the UNiversal CLuster Expansion code (UNCLE), provides interoperability at different length and time scales. In the present review, technological applications including microelectronic materials, Li-ion batteries, disordered systems, high-throughput applications and transition-metal oxides for electronics applications are described in the context of the development of CME and with reference to the MedeA environment.

Impact of position and number of boron atom substitution on hydrogen uptake capacity of Li-decorated pentalene

2017 ◽  
Vol 19 (1) ◽  
pp. 681-694 ◽  
Author(s):  
Priyanka Tavhare ◽  
Amol Deshmukh ◽  
Ajay Chaudhari
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Boron Atom ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Density Functional Theory Study ◽  
Uptake Capacity ◽  
Functional Theory

We have performed an ab initio and density functional theory study of the hydrogen adsorption on a lithium (Li)-decorated pentalene (C8H6Li2) complex.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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