▎ 摘　　要

The surface of graphene oxide (GO) with different oxidation level is widely used in gas sensing applications. Otherwise, detection of 2,4-dinitrotoluene (DNT) have been extensively attend as a high explosive and environmental sources by various methods. Atomic level modelling are widely employed to explain the sensing mechanism at a microscopic level. The present work is an attempt to apply density functional theory (DFT) to investigate the structural and electronic properties of GO and adsorption of oxygen atom and hydroxyl on graphene surface. The focus is on the adsorption mechanisms of DNT molecule on the GO monolayer surface to detect DNT molecule. The calculated adsorption energy of DNT molecule on the GO surface indicates physisorption mechanism with -0.7 eV adsorption energy. Moreover, basis-set superposition errors correction based on off site orbitals consideration leads to -0.4 eV adsorption energy which it is more in the physisorption regime. Consequently, the results could shed more light to design and fabrication an efficient DNT sensor based on GO layers.