Kistanov, A. (2020) The first-principles study of the adsorption of NH3, NO, and NO2 gas molecules on InSe-like phosphorus carbide. New Journal of Chemistry, 44 (22), 9377-9381, https://doi.org/10.1039/D0NJ01612H
The first-principles study of the adsorption of NH₃, NO, and NO₂ gas molecules on InSe-like phosphorus carbide
|Author:||Kistanov, Andrey A.1|
1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
|Online Access:||PDF Full Text (PDF, 3.3 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe2020061242999
Royal Society of Chemistry,
|Publish Date:|| 2020-06-12
The adsorption of environmental gas molecules, i.e., NH₃, NO, and NO₂ on the γ-PC surface has been studied using first-principles calculations. The lowest-energy configurations of these molecules on the γ-PC surface were found and the adsorption energies were calculated. The NH₃, NO, and NO₂ molecules were found to be physisorbed on the γ-PC surface. The analysis of the charge transfer between the molecules and the surface predicted NH₃ and NO as donors to γ-PC, while NO₂ acted as an acceptor to γ-PC. Remarkable changes in the band structure of γ-PC were found upon the adsorption of NO₂ on its surface. In addition, significant modulations in the work function of γ-PC were observed after the adsorption of NH₃ and NO.
New journal of chemistry
|Pages:||9377 - 9381|
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
The author acknowledges CSC – IT Center for Science, Finland,for computational resources and the financial support providedby the Academy of Finland (grant No. 311934).
© 2020 The Author. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.