Investigation on adsorption properties of CO and NO gas molecules on aluminene nanosheet: A density functional application

Abstract

The electronic properties of monolayer aluminene nanosheet and adsorption properties of CO and NO gas molecules on aluminene nanosheet are investigated using first-principles studies for the first time. The density of states spectrum gives a clear picture regarding the transfer of charge upon adsorption of CO and NO gas molecules on aluminene nanosheet. The adsorption properties of CO and NO molecules on aluminene base material are explored in terms of average energy gap variation, natural bond orbital, HOMO-LUMO gap and adsorption energy. The most prominent adsorption sites of CO and NO molecules on aluminene are studied at an atomistic level. The state-of-the-art of aluminene base material gives the information regarding the development of chemical nanosensor. The findings of the present work suggest the use of monolayer aluminene nanosheet for the detection of CO and NO gas molecules.