Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Parsa Habibi; Tijin H.G. Saji; Thijs J.H. Vlugt; Othonas A. Moultos; Poulumi Dey

doi:10.1016/j.apsusc.2022.154323

Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

Parsa Habibi, Tijin H.G. Saji, Thijs J.H. Vlugt, Othonas A. Moultos, Poulumi Dey^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Scientific › peer-review

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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.

Original language	English
Article number	154323
Number of pages	10
Journal	Applied Surface Science
Volume	603
DOIs	https://doi.org/10.1016/j.apsusc.2022.154323
Publication status	Published - 2022

Keywords

Borophene hydride
Chemisorption
Density functional theory
Hydrogen binding energy
Hydrogen storage
Metal decoration

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10.1016/j.apsusc.2022.154323

1-s2.0-S0169433222018566-mainFinal published version, 3.13 MBLicence: CC BY

Cite this

@article{977ade8c9d5a42d1bc1daf2b665545e3,

title = "Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study",

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.",

keywords = "Borophene hydride, Chemisorption, Density functional theory, Hydrogen binding energy, Hydrogen storage, Metal decoration",

author = "Parsa Habibi and Saji, {Tijin H.G.} and Vlugt, {Thijs J.H.} and Moultos, {Othonas A.} and Poulumi Dey",

year = "2022",

doi = "10.1016/j.apsusc.2022.154323",

language = "English",

volume = "603",

journal = "Applied Surface Science",

issn = "0169-4332",

publisher = "Elsevier",

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TY - JOUR

T1 - Hydrogen dissociation in Li-decorated borophene and borophene hydride

T2 - An ab-initio study

AU - Habibi, Parsa

AU - Saji, Tijin H.G.

AU - Vlugt, Thijs J.H.

AU - Moultos, Othonas A.

AU - Dey, Poulumi

PY - 2022

Y1 - 2022

N2 - 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.

AB - 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.

KW - Borophene hydride

KW - Chemisorption

KW - Density functional theory

KW - Hydrogen binding energy

KW - Hydrogen storage

KW - Metal decoration

UR - http://www.scopus.com/inward/record.url?scp=85135283173&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2022.154323

DO - 10.1016/j.apsusc.2022.154323

M3 - Article

AN - SCOPUS:85135283173

SN - 0169-4332

VL - 603

JO - Applied Surface Science

JF - Applied Surface Science

M1 - 154323

ER -

Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

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Hydrogen dissociation in Li-decorated borophene and borophene hydride: An ab-initio study

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