Computational designing ultra-sensitive nano-composite based on boron doped and CuO decorated graphene to adsorb H₂S and CO gaseous molecules

In this paper, interactions of carbon monoxide (CO) and hydrogen sulfide (H₂S) with doped and decorated graphene were investigated by using density functional theory and quantum-espresso packages. First of all, impurity effects and properties like adsorption mechanism, the more probable position, binding energy, bond length, Lowdin charge analyze and density of state (DOS) have been determined and then the properties of CO and H₂S adsorption calculated, and a brief comparison with other studies has been done. All of these lead to tuning the electronic structure of graphene sheet with impurities that show higher affinities with H₂S and CO molecules in comparison to pristine graphene. The obtained results from DOS and charge transfer show that electrical conductance of the B doped graphene sheet and CuO Nano particle decorated—Boron doped graphene sheets are significantly changed compared to the pristine graphene sheet by an increase in the electronic states of near the Fermi's energy states. (paper)