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DOI: 10.4121/19391945

Parsa Habibi; Vlugt, Thijs; Poulumi Dey; Othonas A Moultos (2022): Sample simulation files for "Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide". Version 1. 4TU.ResearchData. dataset. https://doi.org/10.4121/19391945.v1

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Categories

• Energy Storage, Distribution and Supply
• Renewable Energy

Keywords

boron borophene monolayer Density Functional Theory Hydrogen storage Metal decoration Molecular dynamics

Licence

CC0

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by Parsa Habibi , Thijs Vlugt , Poulumi Dey, Othonas A Moultos

Sample simulation inputs of VASP (5.3.5) for simulating hydrogen storage on 2D borophene oxide. The two directories contain README.txt files that briefly describe the system.

History

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

Publisher

4TU.ResearchData

Format

Vasp input files

Associated peer-reviewed publication

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

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.