Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide

Abstract

This study investigates the adsorption properties and electronic interactions of CO, CO2, and O2 molecules on pristine and doped aluminum carbide (AlC) monolayers, providing insights into their catalytic potential. Adsorption energy analysis revealed that AlC-B exhibits the strongest O2 adsorption energy (–2.633 eV), while AlC-P shows a high affinity for CO2, maintaining an O-C-O angle of 180° post-adsorption. In contrast, pristine AlC demonstrated moderate adsorption energy values, ensuring effective molecular interaction and desorption dynamics. Hirshfeld charge analysis confirmed significant electron transfer between adsorbates and the AlC surfaces, with doped monolayers showing enhanced charge redistribution effects. Density of States (DOS) analysis highlighted that doping alters the electronic properties, with boron reducing the bandgap and nitrogen inducing localized states near the Fermi level. These modifications enhance the surface reactivity of AlC for specific gas molecules. This study underscores the potential of pristine AlC as a versatile material for catalytic and gas adsorption applications, with doped variants offering tailored performance for specialized uses.

Keywords

• CO oxidation reaction
• Pristine and doped aluminum carbide
• DFT
• Density of states (DOS)