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Atomic Simulation of Adsorption of So2 Pollutant by Metal (Zn, Be)-Oxide and Ni-Decorated Graphene: A First-Principles Study Publisher Pubmed



Karami Z1 ; Hamed Mashhadzadeh A1 ; Habibzadeh S2 ; Ganjali MR1, 3 ; Ghardi EM4 ; Hasnaoui A5 ; Vatanpour V6 ; Sharma G7, 8 ; Esmaeili A9 ; Stadler FJ8 ; Saeb MR1
Authors
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Authors Affiliations
  1. 1. Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, Iran
  2. 2. Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran
  3. 3. Biosensor Research Center, Endocrinology and Metabolism Molecular-Cellular Sciences Institute, Tehran University of Medical Sciences, Tehran, Iran
  4. 4. Laboratoire physique de la matiere condensee (LPMC), Faculte des sciences Ben M’sik, Universite Hassan II Casablanca- UH2C, Casablanca, Morocco
  5. 5. LS3M, Faculte Polydisciplinaire de Khouribga, Universite Sultan Moulay Slimane, Khouribga, Morocco
  6. 6. Department of Applied Chemistry, Faculty of Chemistry, Kharazmi University, Tehran, Iran
  7. 7. International Research Centre of Nanotechnology for Himalayan Sustainability (IRCNHS), Shoolini University, Solan, 173229, Himachal Pradesh, India
  8. 8. College of Materials Science and Engineering, Shenzhen Key Laboratory of Polymer Science and Technology, Guangdong Research Center for Interfacial Engineering of Functional Materials, Nanshan District Key Laboratory for Biopolymers and Safety Evaluation, Shenzhen University, Shenzhen, 518055, China
  9. 9. Department of Chemical Engineering, School of Engineering Technology and Industrial Trades, College of the North Atlantic – Qatar, 24449 Arab League St, Doha, Qatar

Source: Journal of Molecular Modeling Published:2021


Abstract

Due to the impact of toxic gases on human health, considerable interest has been shown in detecting noxious air pollutants, particularly sulfur dioxide (SO2), both experimentally and theoretically. This work provides new insights into the adsorbing (SO2) molecules on the surface of metal-oxide graphitic structures, i.e., Beryllium-Oxide (BeO), Zinc-Oxide (ZnO), and Ni-decorated graphene applying a first-principles study. Computational analyses suggest that the type of binding of SO2 molecule on BeO and ZnO sheets is physisorption so that binding energies of −0.405 and −0.154 eV were assigned to ZnO and BeO nanosheets in that order. The adsorption energy of SO2 on metal oxide sheets was much higher than the pristine graphene. Taking pristine graphene as an adsorbent for SO2 molecule, it was found that such nanomaterial is not an efficient adsorbent due to the weak interactions (−0.157 eV) and low electron charge transfer (0.042 e) present in SO2/graphene complex. To overcome this issue, graphene nanosheets decorated with nickel atoms were studied for interaction with SO2 molecules; the results indicate that the SO2 molecules were chemisorbed on Ni-decorated graphene sheets with an adsorption energy of −2.297 eV. Chemisorption of SO2 molecules on Ni-decorated graphene sheets was proven by the strong orbital hybridization between Ni 3d and sulfur 3p orbitals in the Projected Density of States (PDOS) plot. This work provides useful information about SO2 adsorption on Ni-decorated graphene sheets in order to develop a new class of gas sensing devices. Superior chemisorption of SO2 on Ni-decorated graphene sheets compared to the physical adsorption on BeO and ZnO sheets makes Ni-decorated graphene a potential candidate for detecting SO2 molecules. Graphical abstract: [Figure not available: see fulltext.]. © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.
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