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

• Pt embedded bismuthene is stable and shows relatively strong interaction with CO and O 2 molecules. • CO oxidation reaction on Pt embedded bismuthene has a low energy barrier of 0.37 eV via the TER mechanism. • The hybridization between the CO and O 2 2 π * orbitals and the Pt 5d orbital plays an important role in the high catalyst activity. • Pt embedded bismuthene can serve as an efficient catalyst for CO oxidation. 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 O 2 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 O 2 2 π * 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.