Adsorption performance of M-doped (M = Ti and Cr) gallium nitride nanosheets towards SO2 and NO2: a DFT-D calculation-Reference-Cited by-同舟云学术

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

Published:2020 Issue:46 Volume:10 Page:27805-27814
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Roohi Hossein¹²³⁴⁵^ORCID,Ardehjani Nastaran Askari¹²³⁴⁵^ORCID

Affiliation:

1. Computational Quantum Chemistry Laboratory

2. Department of Chemistry

3. Faculty of Science

4. University of Guilan

5. Rasht

Abstract

The influences of transition metals (Cr and Ti) doping on the adsorption behavior of SO₂ and NO₂ gases on the metal doped Gallium Nitride Nanosheet (GaNNS) were explored at Grimme-corrected PBE/double numerical plus polarization (DNP) level of theory.

Funder

University of Guilan

Iran National Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/D0RA03251D

Reference59 articles.

1. Preparation of Nanofibrous Metal–Organic Framework Filters for Efficient Air Pollution Control

2. A.Tiwary and I.Williams , Air pollution: measurement, modelling and mitigation , CRC Press , 2018