A DFT Study of CO and NO Adsorptions on AlN-, AlP-, and ZnO-doped Graphene Nanosheets

作者：Promthong Niwat; Nunthaboot Nadtanet; Banchob Wanno^*

来源：Zeitschrift für Physikalische Chemie, 2016, 230(2): 267-283.

DOI：10.1515/zpch-2015-0612

• Adsorption
• Co-doped
• Density Functional Theory
• Gas
• Graphene Nanosheet

Density functional theory calculations were performed to investigate the adsorption abilities of carbon monoxide (CO) and nitrogen monoxide (NO) gas molecules onto pristine graphene nanosheet (GNS), and AlN-, AlP-, and ZnO-doped GNSs. The co-doping of AlN, AlP, and ZnO onto GNS can improve the CO and NO adsorption abilities of GNS. The gas adsorption abilities on the pristine and co-doped GNSs were determined to be, in decreasing order: ZnO-GNS similar to AlP-GNS > AlN-GNS > pristine GNSs and AlP-GNS > AlN-GNS > ZnO-GNS > pristine GNSs for the adsorptions of CO and NO, respectively. These newly developed co-doped GNSs could be candidates for CO and NO gas storages. The adsorption geometries, adsorption energies, density of states, and charge transfers were also reported.

• 出版日期2016-2