The doi above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
doi: 10.4121/19391960

Parsa Habibi; Vlugt, Thijs; Othonas A Moultos; Poulumi Dey (2022): Sample simulation files for "Hydrogen Dissociation in Li-Decorated 2D Boron-Hydride and Borophene: An Ab-Initio Study". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19391960.v1

Dataset

• Energy Storage, Distribution and Supply
• Renewable Energy

boron, borophene monolayer, Density functional theory, Hydrogen storage, metal decoration, Molecular dynamics, Nudged Elastic Band Method

CC0

RefWorks, BibTeX, Reference Manager, Endnote, DataCite, NLM, DC, CFF

by Parsa Habibi , Thijs 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.

• 2022-03-22 first online, published, posted

4TU.ResearchData

VASP input files

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.