University of Oulu

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,

The first-principles study of the adsorption of NH₃, NO, and NO₂ gas molecules on InSe-like phosphorus carbide

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Author: Kistanov, Andrey A.1
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 3.3 MB)
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Language: English
Published: Royal Society of Chemistry, 2020
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.

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Series: New journal of chemistry
ISSN: 1144-0546
ISSN-E: 1369-9261
ISSN-L: 1144-0546
Volume: 44
Pages: 9377 - 9381
DOI: 10.1039/D0NJ01612H
Type of Publication: A1 Journal article – refereed
Field of Science: 221 Nanotechnology
Funding: The author acknowledges CSC – IT Center for Science, Finland,for computational resources and the financial support providedby the Academy of Finland (grant No. 311934).
Dataset Reference: Supplementary files
Copyright information: © 2020 The Author. This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.