Assessing H2O2 Adsorption Behavior on Transition Metal-Doped Au (111) Surfaces: A DFT Study

Nanozymes are nanomaterials with biocatalytic properties, and the performance of noble metal nanozymes can be effectively tuned through element doping. This study conducted geometric optimization and electronic structure calculations on 3d, 4d and 5d transition metal doped Au (111) surfaces. The interactions between the doping elements and the Au surface, and their impact on H 2 O 2 adsorption were analyzed using adsorption energy, density of states (DOS), d-band center and charge density. Among them, Mn (3d), Tc (4d) and Re (5d) had the most significant impact on H 2 O 2 adsorption behavior. This work shows that transition metal dopants modify the electronic structure to enhance H2O2 adsorption, providing a theoretical foundation for understanding its behavior on doped Au (111) surfaces. Nanozymes are nanomaterials with biocatalytic properties, and the performance of noble metal nanozymes can be effectively tuned through element doping. This study conducted geometric optimization and electronic structure calculations on 3d, 4d and 5d transition metal doped Au (111) surfaces. The interactions between the doping elements and the Au surface, and their impact on H 2 O 2 adsorption were analyzed using adsorption energy, density of states (DOS), d-band center and charge density. Among them, Mn (3d), Tc (4d) and Re (5d) had the most significant impact on H 2 O 2 adsorption behavior. This work shows that transition metal dopants modify the electronic structure to enhance H2O2 adsorption, providing a theoretical foundation for understanding its behavior on doped Au (111) surfaces. • The Adsorption of H 2 O 2 on Transition Metal Doped Au (111) Surface were evaluated. • The adsorption energy of H 2 O 2 on metal surfaces may serve as a potential descriptor for its POD-like activity. • The introduction of transition metals significantly enhanced the interaction between H₂O₂ and Au (111) surface, as evidenced by a notable increase in adsorption energy and the position shifted of d-band center.