First-principles study on the adsorption and catalytic properties of transition metal-doped monolayer h-BN for carbon oxygen gas

This study aims to explore the adsorption and catalytic properties of modified hexagonal boron nitride (h-BN) for carbon and oxygen gases, especially for the catalytic oxidation of carbon monoxide (CO). Due to the limitations of precious metal catalysts, research has focused on transition metal-doped h-BN (M-h-BN) in the first row to address the challenge of greenhouse gas emissions. Through density functional theory, it was found that transition metal doping is stable on boron vacancies in h-BN and has a significant impact on CO adsorption and catalysis. Especially, Ti-, V-, Fe-, and Co-doped systems exhibit strong CO adsorption capacity, while Cr, Mn, and Zn exhibit inclined adsorption. CO in the Sc-doped system is adsorbed on Sc atoms in an inclined manner. These findings not only reveal the adsorption behavior and intrinsic mechanism of M-h-BN toward gas molecules, but also provide direction for the development of new greenhouse gas adsorbents and CO oxidation catalysts. Through this research, we have the potential to promote the application and development of catalytic technology and source reduction strategies in controlling greenhouse gas emissions.