Abstract
CO2 adsorption on Pt4 and on Pt2M2 (M = Co, Ni, and Cu) clusters supported on N-doped graphene (PNG) was analyzed using density functional theory. The Pt2M2 (M = Co, Ni) clusters supported on PNG had the maximum binding energy and charge transfer. Furthermore, the adsorption energy and charge transfer of CO2 were high for Pt2M2 (M = Co, Ni, and Cu) supported on PNG. In addition, bond elongation and bending angle were observed in the CO2 molecule after it was adsorbed on metal clusters supported on PNG. Non-covalent interaction contours revealed a repulsive interaction due to the steric effect between Pt2M2 (M = Co, Ni, and Cu) and PNG, whereas the Pt4/PNG composite showed a combination of repulsive and van der Waals interactions. This investigation proved that Pt2M2 (M = Co, Ni, and Cu) clusters supported on PNG are promising candidates for CO2 adsorption and activation.
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