A DFT investigation of CO adsorption on VIIIB transition metal-doped graphene sheets

• Adsorptions of CO on pristine and transition metal doped graphene were investigated by using a DFT method.
• Transition metal doped graphenes can improve CO adsorption ability of pristine graphene.
• The system of Os-doped graphene sheet was found to be the most sensitive to CO molecule.
• Structural and electronic properties of adsorption complexes were reported.

Adsorptions of CO on pristine, Fe-, Ru-, Os-, Co-, Rh-, Ir-, Ni-, Pd-, and Pt-doped graphene were investigated, using density functional theory calculation at B3LYP/LanL2DZ theoretical level. This work revealed that the transition metal doped graphenes were more highly sensitive to CO adsorption than that of pristine graphene. The Os- and Fe-doped graphenes displayed the strongest interaction with C and O atoms of CO molecule, respectively.

Adsorptions of CO on pristine, Fe-, Ru-, Os-, Co-, Rh-, Ir-, Ni-, Pd-, and Pt-doped graphene were theoretical investigated. Transition metal doped graphenes were more highly sensitive to CO adsorption than that of pristine graphene.Figure optionsDownload as PowerPoint slide