Co2 adsorption on ptcu sub-nanoclusters deposited on pyridinic n-doped graphene: A dft investigation

abstract

© 2021 by the authors. Licensee MDPI, Basel, Switzerland.To reduce the CO2 concentration in the atmosphere, its conversion to different value-added chemicals plays a very important role. Nevertheless, the stable nature of this molecule limits its conversion. Therefore, the design of highly efficient and selective catalysts for the conversion of CO2 to value-added chemicals is required. Hence, in this work, the CO2 adsorption on Pt4-x Cux (x = 0¿4) sub-nanoclusters deposited on pyridinic N-doped graphene (PNG) was studied using the density functional theory. First, the stability of Pt4-x Cux (x = 0¿4) sub-nanoclusters supported on PNG was analyzed. Subsequently, the CO2 adsorption on Pt4-x Cux (x = 0¿4) sub-nanoclusters deposited on PNG was computed. According to the binding energies of the Pt4-x Cux (x = 0¿4) sub-nanoclusters on PNG, it was observed that PNG is a good material to stabilize the Pt4-x Cux (x = 0¿4) sub-nanoclusters. In addition, charge transfer occurred from Pt4-x Cux (x = 0¿4) sub-nanoclusters to the PNG. When the CO2 molecule was adsorbed on the Pt4-x Cux (x = 0¿4) sub-nanoclusters supported on the PNG, the CO2 underwent a bond length elongation and variations in what bending angle is concerned. In addition, the charge transfer from Pt4-x Cux (x = 0¿4) sub-nanoclusters supported on PNG to the CO2 molecule was observed, which suggests the activation of the CO2 molecule. These results proved that Pt4-x Cux (x = 0¿4) sub-nanoclusters supported on PNG are adequate candidates for CO2 adsorption and activation.