Issue 46, 2020

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

Abstract

The structure, adsorption characteristics, electronic properties, and charge transfer of SO2 and NO2 molecules on metal-doped gallium nitride nanosheets (M-GaNNSs; M = Ti and Cr) were scrutinized at the Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory. Two types, MGa-GaNNSs and MN-GaNNSs, of doped nanostructures were found. The MGa sites are more stable than the MN sites. The results showed that adsorption of SO2 and NO2 molecules on TiGa,N-GaNNSs is energetically more favorable than the corresponding CrGa,N-GaNNSs. The stability order of complexes is energetically predicted to be as NO2–TiGa-GaNNS > NO2–TiN-GaNNS > SO2–TiGa-GaNNS > NO2–CrN-GaNNS > SO2–TiN-GaNNS > NO2–CrGa-GaNNS > SO2–CrN-GaNNS > SO2–CrGa-GaNNS. The electron population analysis shows that charge is transferred from MGa,N-GaNNSs to the adsorbed gases. The TiGa-GaNNS is more sensitive than the other doped nanostructures to NO2 and SO2 gases. It is estimated that the sensitivity of TiGa-GaNNS to NO2 gas is more than to SO2 gas.

Graphical abstract: Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

Article information

Article type
Paper
Submitted
11 Apr 2020
Accepted
06 Jul 2020
First published
24 Jul 2020
This article is Open Access
Creative Commons BY license

RSC Adv., 2020,10, 27805-27814

Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation

H. Roohi and N. A. Ardehjani, RSC Adv., 2020, 10, 27805 DOI: 10.1039/D0RA03251D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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