Density Functional Theory (DFT) Studies of the adsorption of NO and CO on Mo-doped WSe2 Monolayer

The great research attention is currently focused on two-dimensional (2D) nanomaterialsdue to their outstanding physical properties and diverse technological applications [1]. We havestudied the electronic properties of Mo-doped WSe2 system by density functional theorycalculations. We have examined the adsorption of some small molecules such as CO and NO onthe surface of WSe2. The results suggest different adsorption behaviors for NO and CO on thesurfaces of nanosheets [2]. The obtained results include the analyses of the electronic bandstructures, PDOS diagrams and charge transfers. We have perfumed density functional theory(DFT) on our calculations.

کلیدواژه ها:

Molecular Simulation Laboratory (MSL) ، Azarbaijan Shahid Madani University ، Tabriz ، Iran- Computational Nanomaterials Research Group (CNRG) ، Azarbaijan Shahid Madani University ، Tabriz ، Iran- Department of Chemistry ، Faclty of Basic Sciences ، Azarbaijan Shahid Madani University ، Tabriz ، Iran