Affordable Access

Access to the full text

Adsorption of HCOH and H2S molecules on Al12P12 fullerene: a DFT study

Authors
  • Soltani, Alireza1
  • Ghasemi, A. S.2
  • Javan, M. Bezi3
  • Ashrafi, F.2
  • Ince, Joshua Charles4
  • Heidari, Fatemeh5
  • 1 Golestan University of Medical Science, Golestan Rheumatology Research Center, Gorgan, Iran , Gorgan (Iran)
  • 2 Payame Noor University, Faculty of Sciences, Tehran, Iran , Tehran (Iran)
  • 3 Golestan University, Department of Physics, Faculty of Sciences, Gorgan, Iran , Gorgan (Iran)
  • 4 Swinburne University of Technology, Department of Chemistry and Biotechnology, Hawthorn, VIC, 3122, Australia , Hawthorn (Australia)
  • 5 Golestan University, Department of Chemistry, Faculty of Science, Gorgan, Iran , Gorgan (Iran)
Type
Published Article
Journal
Adsorption
Publisher
Springer US
Publication Date
Feb 19, 2019
Volume
25
Issue
2
Pages
235–245
Identifiers
DOI: 10.1007/s10450-019-00029-1
Source
Springer Nature
Keywords
License
Yellow

Abstract

In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H2S, NH3, and O2 on Al12P12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H2S, NH3, and O2 molecules can be attributed to the chemical and physical behavior of these molecules. The computational results show that the dissociation energies of HCOH and H2S on the surface of Al12P12 fullerene were found more negative than those of their adsorption. On the contrary, the adsorption energies of O2 and NH3 on the surface of Al12P12 fullerene were found to be more negative than those of their dissociation. The results also indicate that the differences between calculated energies at both levels are negligible. The complex bonds between all molecules and Al12P12 fullerene have been formed due to the charge transfer that occurred during these interactions. According to the computations and the plots of total density of state (TDOS), the results indicate that Al12P12 fullerene is slightly sensitive toward HCOH and H2S molecules.

Report this publication

Statistics

Seen <100 times