DFT Calculationof NOAdsorption on CrDoped Graphene

Abstract

Graphene has recently become one of the best candidates as an ultrasensitive gas detector, due to the huge specific surface area and good conductivity of heat and electricity. In this paper, a density functional theory (DFT) calculation is proposed to study the NO adsorption on graphene and Cr doped graphene. Compared with the electronic structures of the two systems, it is found that the Cr substitution significantly enhances the adsorption behavior of NO molecules (adsorption energy being increased to -1.58 eV), while the more electrons transfer from the substrate to the adsorbate (0.143 e). Therefore, this newly developed Cr doped graphene would be an excellent candidate for sensing NO gas.