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

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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.

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

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Article information


Submitted
01 Apr 2020
Accepted
12 May 2020
First published
12 May 2020

This article is Open Access

New J. Chem., 2020, Advance Article
Article type
Paper

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

A. A. Kistanov, New J. Chem., 2020, Advance Article , DOI: 10.1039/D0NJ01612H

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    [Original citation] - Published by The Royal Society of Chemistry.

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