The first-principles study of the adsorption of NH₃, NO, and NO₂ gas molecules on InSe-like phosphorus carbide
Kistanov, Andrey A. (2020-05-12)
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
© 2020 The Author. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.
https://creativecommons.org/licenses/by-nc/3.0/
https://urn.fi/URN:NBN:fi-fe2020061242999
Tiivistelmä
Abstract
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.
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