Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study

Abstract Molybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of...

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Autores principales:	Farhad Keivanimehr, Sajjad Habibzadeh, Alireza Baghban, Amin Esmaeili, Ahmad Mohaddespour, Amin Hamed Mashhadzadeh, Mohammad Reza Ganjali, Mohammad Reza Saeb, Vanessa Fierro, Alain Celzard
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/8ef993c16609437bb9b1e4e6226b85a8
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spelling	oai:doaj.org-article:8ef993c16609437bb9b1e4e6226b85a82021-12-02T10:54:31ZElectrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study10.1038/s41598-021-83562-w2045-2322https://doaj.org/article/8ef993c16609437bb9b1e4e6226b85a82021-02-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-83562-whttps://doaj.org/toc/2045-2322Abstract Molybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.Farhad KeivanimehrSajjad HabibzadehAlireza BaghbanAmin EsmaeiliAhmad MohaddespourAmin Hamed MashhadzadehMohammad Reza GanjaliMohammad Reza SaebVanessa FierroAlain CelzardNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Farhad Keivanimehr Sajjad Habibzadeh Alireza Baghban Amin Esmaeili Ahmad Mohaddespour Amin Hamed Mashhadzadeh Mohammad Reza Ganjali Mohammad Reza Saeb Vanessa Fierro Alain Celzard Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
description	Abstract Molybdenum disulfide (MoS2) is considered as a promising noble-metal-free electrocatalyst for the Hydrogen Evolution Reaction (HER). However, to effectively employ such material in the HER process, the corresponding electrocatalytic activity should be comparable or even higher than that of Pt-based materials. Thus, efforts in structural design of MoS2 electrocatalyst should be taken to enhance the respective physico-chemical properties, particularly, the electronic properties. Indeed, no report has yet appeared about the possibility of an HER electrocatalytic association between the MoS2 and carbon nanotubes (CNT). Hence, this paper investigates the synergistic electrocatalytic activity of MoS2/ CNT heterostructure for HER by Density Functional Theory simulations. The characteristics of the heterostructure, including density of states, binding energies, charge transfer, bandgap structure and minimum-energy path for the HER process were discussed. It was found that regardless of its configuration, CNT is bound to MoS2 with an atomic interlayer gap of 3.37 Å and binding energy of 0.467 eV per carbon atom, suggesting a weak interaction between CNT and MoS2. In addition, the energy barrier of HER process was calculated lower in MoS2/CNT, 0.024 eV, than in the MoS2 monolayer, 0.067 eV. Thus, the study elaborately predicts that the proposed heterostructure improves the intrinsic electrocatalytic activity of MoS2.
format	article
author	Farhad Keivanimehr Sajjad Habibzadeh Alireza Baghban Amin Esmaeili Ahmad Mohaddespour Amin Hamed Mashhadzadeh Mohammad Reza Ganjali Mohammad Reza Saeb Vanessa Fierro Alain Celzard
author_facet	Farhad Keivanimehr Sajjad Habibzadeh Alireza Baghban Amin Esmaeili Ahmad Mohaddespour Amin Hamed Mashhadzadeh Mohammad Reza Ganjali Mohammad Reza Saeb Vanessa Fierro Alain Celzard
author_sort	Farhad Keivanimehr
title	Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
title_short	Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
title_full	Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
title_fullStr	Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
title_full_unstemmed	Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study
title_sort	electrocatalytic hydrogen evolution on the noble metal-free mos2/carbon nanotube heterostructure: a theoretical study
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/8ef993c16609437bb9b1e4e6226b85a8
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Electrocatalytic hydrogen evolution on the noble metal-free MoS2/carbon nanotube heterostructure: a theoretical study

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