Hydrogen dissociation in Li-decorated borophene and borophene hydride

An ab-initio study

Journal article (2022)

Authors

P. Habibi Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
T.J.H. Vlugt Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
O. Moultos Engineering Thermodynamics - Mechanical, Maritime and Materials Engineering
Poulumi Dey Team Poulumi Dey - Mechanical, Maritime and Materials Engineering
P. Dey Team Poulumi Dey - Mechanical, Maritime and Materials Engineering
Research Group
Team Poulumi Dey (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2022 P. Habibi, Tijin H.G. Saji, T.J.H. Vlugt, O. Moultos, P. Dey
DOI: https://doi.org/10.1016/j.apsusc.2022.154323
More Info
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Published Date

2022

Language

English

Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Research Group

Team Poulumi Dey

Abstract

Lithium (Li) dopants have garnered attention as a means to enhance hydrogen (H2) binding energies and capacities in 2D boron-based materials. However, it is unclear if and how these dopants affect H2 dissociation and chemisorption. Using density functional theory (DFT) and nudged elastic band (NEB) calculations, reaction pathways for H2 dissociation on borophene-hydride and striped-borophene are investigated in the presence of Li dopants. Our results indicate that tuning the Li-loading can increase the reversibility and the rate of dehydrogenation for both borophene-hydride and striped borophene. In particular, for Li-doped borophene-hydride, the heat of reaction for H2 release is reduced by more than 85% compared to the pristine structure (1.97 eV/H2). Our results signify that Li-doping can considerably change the H2 chemisorption properties of striped-borophene and borophene-hydride, and can lead to promising materials for H2 storage.