BH_Data_repository.zip (401.26 kB)

Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study"

dataset

posted on 22.03.2022, 15:08 authored by Parsa HabibiParsa Habibi, Thijs VlugtThijs Vlugt, Othonas A Moultos, Poulumi Dey

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.

History

Publisher

4TU.ResearchData

Format

VASP input files

Organizations

TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Process & Energy, Engineering Thermodynamics; TU Delft, Faculty of Mechanical, Maritime and Materials Engineering, Department of Materials Science and Engineering.