%0 Generic
%A Habibi, Parsa
%A Vlugt, Thijs
%A A Moultos, Othonas
%A Dey, Poulumi
%D 2022
%T Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
%U https://data.4tu.nl/articles/dataset/Sample_simulation_files_for_Hydrogen_Dissociation_in_Li-Decorated_2D_Boron-Hydride_and_Borophene_An_Ab-Initio_Study_/19391960/1
%R 10.4121/19391960.v1
%K Hydrogen storage
%K borophene monolayer
%K boron
%K metal decoration
%K Molecular dynamics
%K Density functional theory
%K Nudged Elastic Band Method
%X This dataset contains sample simulation input files for running Density Functional Theory (DFT), Nudged Elastic Band (NEB) calculations and Born-Oppenheimer Molecular Dynamicss (BOMD) simulations on chemisorption of hydrogen in 2D boron-hydride and striped borophene. The VASP (5.3.5) software is used for these simulations. The directories contain README.txt files with a short explanation of the system.
%I 4TU.ResearchData