DFT study of gas adsorbing and electronic properties of unsaturated nanoporous graphene. Issue 11 (23rd July 2020)

• Record Type: Journal Article
• Authors: Huang, Lijuan; Miao, Shuanshuan; Wang, Xuchuan; Yang, Xiaoning
• Is Part Of: Molecular simulation. Volume 46:Issue 11(2020)
• Page Start: 853
• Page End: 863
• Publication Date: 2020-07-23
• Subjects: Nanoporous graphene -- gas molecules -- adsorption -- sensing -- density functional theory; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2020.1778171
• Languages: English
• ISSNs: 0892-7022

Abstract

ABSTRACT: The interaction sensitivity of unsaturated nanoporous graphene toward a series of gas molecules (O2, NO, NO2 and CO) was investigated by the first-principle calculation based on density functional theory. The most stable geometry configuration, adsorption energy, charge transfer, and electronic density of states of the complexes were thoroughly investigated, in which the gases were adsorbed on the unsaturated nanoporous graphene. It was found that all the gas molecules are strongly chemisorbed on the unsaturated nanoporous graphene. The enhanced adsorption energy and large charge transfer demonstrated a strong chemical adsorption interaction of gas molecules with the nanoporous graphene sheet. However, the electronic properties of the unsaturated nanoporous graphene are not very sensitive to all the gas molecules. It is suggested that the unsaturated nanoporous graphene might be suitable for sensing O2 and CO, while it could not be used for the NO and NO2 .