Pt-embedded bismuthene as a promising single-atom catalyst for CO oxidation: A first-principles investigation

Abstract In this paper, the potential of transition metal atom (Fe, Co, Ni, Mn, Pt, Ag and Au) embedded bismuthene as the single-atom catalyst for CO oxidation has been systematically studied using first-principles calculation. Owing to the relatively high stability and strong adsorption energy for CO and O2 molecules, Pt embedded bismuthene (Pt/bismuthene) is demonstrated as the most suitable catalyst among the above transition metal embedded bismuthene. By exploring three reaction mechanism for CO oxidation, it is found that the calculated reaction barrier via tri-molecular Eley–Rideal mechanism is as low as 0.37 eV, suggesting that Pt/bismuthene has high catalytic activity for CO oxidation. The electronic structure analysis along the rate-determining step shows that the high catalytic activity of Pt/bismuthene is ascribed to the hybridization between the CO and O2 2π* orbitals and the Pt 5d orbital. Overall, our studies propose that Pt/bismuthene appears to be an excellent candidate of single-atom catalyst for CO oxidation.