TY - DATA
T1 - Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"
PY - 2022/03/22
AU - Parsa Habibi
AU - Thijs Vlugt
AU - Othonas A Moultos
AU - Poulumi Dey
UR - 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
DO - 10.4121/19391960.v1
KW - Hydrogen storage
KW - borophene monolayer
KW - boron
KW - metal decoration
KW - Molecular dynamics
KW - Density functional theory
KW - Nudged Elastic Band Method
N2 - 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.
ER -