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Article

New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study

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Department of Mechanical Engineering, KN University of Technology, P.O. Box 196976-4499 Tehran, Iran
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Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, P.O. Box 14155-6455 Tehran, Iran
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Department of Mechanical Engineering, Azadshahr Branch, Islamic Azad University, P.O. Box 49617-89985 Azadshahr, Iran
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Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, P.O. Box 1411713137 Tehran, Iran
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Department of Applied Chemistry, Faculty of Chemistry, Kharazmi University, P.O. Box 15719-14911 Tehran, Iran
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Department of Chemical Engineering, College of the North Atlantic—Qatar, 24449 Arab League St, P.O. Box 24449 Doha, Qatar
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Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), P.O. Box 15875-4413 Tehran, Iran
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Université de Lorraine, CNRS, IJL, F-88000 Epinal, France
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Authors to whom correspondence should be addressed.
Received: 18 September 2020 / Revised: 27 October 2020 / Accepted: 5 November 2020 / Published: 9 November 2020
(This article belongs to the Collection Feature Papers in the Science and Engineering of Carbons)
The efficient removal of pollutants from different environments has been one of the great challenges for scientists in recent years. However, the understanding of the mechanisms underlying this phenomenon is still the subject of passionate debates, mainly due to the lack of experimental tools capable of detecting events at the atomic scale. Herein, a comparative theoretical study was carried out to capture the adsorption of H2S on metal oxide surfaces such as zinc oxide (ZnO) and beryllium oxide (BeO), as well as graphene and Ni-decorated graphene. A simulation based on density-functional theory (DFT) was carried out by adopting General Gradient Approximation (GGA) under the Perdew–Burke–Ernzerhof (PBE) function. The calculations quantified H2S adsorption on the considered metal oxide sheets as well as on the non-decorated graphene having a physical nature. In contrast, H2S adsorbed on Ni-decorated graphene sheet gave an adsorption energy of −1.64 eV due to the interaction of S and Ni atoms through the formation of a covalent bond, proof of chemisorption. It seems that the graphene sheet decorated with Ni atoms is a more suitable adsorbent for H2S molecules than BeO, ZnO, or non-decorated graphene, providing a theoretical basis for future studies. View Full-Text
Keywords: H2S adsorption; metal oxide; graphene-like structures; Ni-decorated graphene; DFT H2S adsorption; metal oxide; graphene-like structures; Ni-decorated graphene; DFT
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MDPI and ACS Style

Salmankhani, A.; Karami, Z.; Mashhadzadeh, A.H.; Ganjali, M.R.; Vatanpour, V.; Esmaeili, A.; Habibzadeh, S.; Saeb, M.R.; Fierro, V.; Celzard, A. New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study. C 2020, 6, 74. https://0-doi-org.brum.beds.ac.uk/10.3390/c6040074

AMA Style

Salmankhani A, Karami Z, Mashhadzadeh AH, Ganjali MR, Vatanpour V, Esmaeili A, Habibzadeh S, Saeb MR, Fierro V, Celzard A. New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study. C. 2020; 6(4):74. https://0-doi-org.brum.beds.ac.uk/10.3390/c6040074

Chicago/Turabian Style

Salmankhani, Azam, Zohre Karami, Amin H. Mashhadzadeh, Mohammad R. Ganjali, Vahid Vatanpour, Amin Esmaeili, Sajjad Habibzadeh, Mohammad R. Saeb, Vanessa Fierro, and Alain Celzard. 2020. "New Insights into H2S Adsorption on Graphene and Graphene-Like Structures: A Comparative DFT Study" C 6, no. 4: 74. https://0-doi-org.brum.beds.ac.uk/10.3390/c6040074

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