A single Mn atom supported by a boron-vacancy in a BN monolayer: An encouraging catalyst for CO oxidation

Abstract

Single-atom catalysts (SACs) are known for their exceptional activity, primarily attributed to the abundance of low-coordinated metal atoms, which enable efficient activation of robust chemical bonds, including CO bonds. In this work, we explore the prospective utilization of a specific SAC, isolated Mn atoms supported on Boron nitrogen (Mn/BN), for CO oxidation. By analyzing the adsorption/co-adsorption energies of CO, O2, O2+CO, and 2CO, we create a set of screening criteria and conduct a comparative analysis of the chemical processes involved in CO oxidation. The Langmuir-Hinshelwood (LH), Eley-Rideal (ER), termolecular Langmuir-Hinshelwood (TLH) and termolecular Eley-Rideal (TER) mechanisms are investigated. Results indicate the ER and LH mechanisms feature pronouncedly lower barrier of 0.33 and 0.41 eV, respectively, for the rate-limiting step, than those of the TLH (0.72 eV) and TER (3.00 eV) mechanisms, suggesting that the ER and LH mechanisms are favorable at normal temperature. This study offers valuable insights that can inform future developments in the design of low-temperature CO oxidation processes utilizing SACs.