Effects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons

R. Bertel; M. E. Mora-Ramos; J. D. Correa

doi:10.1016/j.chemphys.2022.111446

Effects of van der Waals interaction on the adsorption of H₂ on MoS₂ monolayers and nanoribbons

R. Bertel, M. E. Mora-Ramos, J. D. Correa

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Abstract

Density-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS₂ monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are discussed, considering different adsorption sites, nanoribbon dimensions, and H₂ concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex, -together with a reasonable modification of the electronic structure, in comparison with MoS₂ monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor.

Original language	English
Article number	111446
Journal	Chemical Physics
Volume	555
DOIs	https://doi.org/10.1016/j.chemphys.2022.111446
State	Published - 1 Mar 2022

Keywords

DFT
H
MoS
Optical

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10.1016/j.chemphys.2022.111446

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title = "Effects of van der Waals interaction on the adsorption of H2 on MoS2 monolayers and nanoribbons",

abstract = "Density-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS2 monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are discussed, considering different adsorption sites, nanoribbon dimensions, and H2 concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex, -together with a reasonable modification of the electronic structure, in comparison with MoS2 monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor.",

keywords = "DFT, H, MoS, Optical",

author = "R. Bertel and Mora-Ramos, {M. E.} and Correa, {J. D.}",

note = "Funding Information: RB acknowledge financial support from the Universidad de la Guajira (Grant No 007-2019, resolution 0449 of 2019). The authors thanks to Laboratorio de Simulaci{\'o}n y Computaci{\'o}n Cient{\'i}fica of Universidad de Medell{\'i}n for computational facilities. MEMR thanks Mexican CONACYT for support through CB Research Grant A1-S-8218. Publisher Copyright: {\textcopyright} 2022",

year = "2022",

month = mar,

day = "1",

doi = "10.1016/j.chemphys.2022.111446",

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AU - Bertel, R.

AU - Mora-Ramos, M. E.

AU - Correa, J. D.

N1 - Funding Information: RB acknowledge financial support from the Universidad de la Guajira (Grant No 007-2019, resolution 0449 of 2019). The authors thanks to Laboratorio de Simulación y Computación Científica of Universidad de Medellín for computational facilities. MEMR thanks Mexican CONACYT for support through CB Research Grant A1-S-8218. Publisher Copyright: © 2022

PY - 2022/3/1

Y1 - 2022/3/1

N2 - Density-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS2 monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are discussed, considering different adsorption sites, nanoribbon dimensions, and H2 concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex, -together with a reasonable modification of the electronic structure, in comparison with MoS2 monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor.

AB - Density-functional theory calculations are performed to investigate the adsorption of molecular hydrogen onto MoS2 monolayers, armchair nanoribbons, and stacked monolayer-armchair nanoribbon complexes. The van der Waals interaction is explicitly included through the use of three distinct exchange-correlation functionals and a comparison with the use of LDA is made. The adsorption energy, structural properties, band structure are discussed, considering different adsorption sites, nanoribbon dimensions, and H2 concentrations. Recovery time is evaluated for a particular situation where significant adsorption energy is obtained for the monolayer plus nanoribbon complex, -together with a reasonable modification of the electronic structure, in comparison with MoS2 monolayer and free-standing nanoribbons-, pointing at a promising use of this system as a molecular hydrogen sensor.

KW - DFT

KW - H

KW - MoS

KW - Optical

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DO - 10.1016/j.chemphys.2022.111446

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AN - SCOPUS:85122680720

SN - 0301-0104

VL - 555

JO - Chemical Physics

JF - Chemical Physics

M1 - 111446

ER -

Effects of van der Waals interaction on the adsorption of H₂ on MoS₂ monolayers and nanoribbons

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