Theoretical study on the adsorption properties of H2O2 on two-dimensional mxene materials

Abstract This study systematically investigates the adsorption behavior of H 2 O 2 molecules on the surfaces of different MXene materials (Ti 2 CO 2 , Zr 2 CO 2 , Mo 2 CO 2 , and V 2 CO 2 ) using density functional theory (DFT). The adsorption energies, binding states, and charge transfer properties of H and O atoms at different adsorption sites are analyzed. The results show significant differences in the adsorption capabilities of various MXene materials towards H 2 O 2 . Zr 2 CO 2 exhibits the strongest adsorption ability, followed by Ti 2 CO 2 and Mo 2 CO 2 , while V 2 CO 2 shows a moderate adsorption capability. Specifically, the strong adsorption ability of Zr 2 CO 2 is closely related to its high charge transfer and stable binding state, indicating excellent catalytic potential. Ti 2 CO 2 and Mo 2 CO 2 demonstrate more balanced adsorption characteristics, making them suitable for applications with moderate performance requirements. The adsorption ability of V 2 CO 2 is moderate, making it suitable for certain specialized catalytic scenarios. Furthermore, the study delves into the role of different MXene substrates and adsorption sites in regulating the electronic structure, metallicity, and conductivity. The results reveal that hydrogen and oxygen adsorption significantly alter the electronic structure of MXenes. Hydrogen adsorption notably enhances conductivity, while oxygen adsorption has varying effects on electronic activity, especially on Ti 2 CO 2 and Zr 2 CO 2 substrates, where oxygen adsorption tends to weaken the metallic behavior, exhibiting semiconductor properties. Overall, this study provides strong theoretical support for the application of MXene materials in fields such as catalysis, biosensing, and environmental monitoring.