Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study

Karami Z., Mashhadzadeh A. H., Habibzadeh S., Ganjali M. R., Ghardi E. M., Hasnaoui A., ...More

JOURNAL OF MOLECULAR MODELING, vol.27, no.3, 2021 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 27 Issue: 3
  • Publication Date: 2021
  • Doi Number: 10.1007/s00894-021-04691-7
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, EMBASE, MEDLINE, Veterinary Science Database
  • Keywords: Density functional theory, SO2 adsorption, Metal oxide, Graphene, Ni-decorated graphene
  • Istanbul Technical University Affiliated: No


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.