Adsorption and dissociation of NO on gold–palladium alloy clusters: A density functional theory study

Alloy nanoclusters often exhibit distinctive and exceptional performance, making them especially appealing as catalysts. In this study, the adsorption and dissociation of NO on AumPdn (m + n = 8) clusters was studied using density functional theory (DFT). The most stable structures of AumPdn (m + n = 8) clusters were reported by the CALYPSO search screening program and DFT geometric optimization. The binding energy and bond critical point (BCP) analysis show that alloying could lead to a more compact structure and relatively stronger stability. Molecular electrostatic potential (MESP) analysis revealed that the optimal site for the adsorption of the NO molecule on AumPdn (m + n = 8) clusters was at the top site, with Pd atoms being the preferred choice. Projected density of states (PDOS) calculations demonstrate that the d-band center of the Au5Pd3 cluster was closest to the Fermi level, enhancing the interaction between the cluster surface and adsorbed molecules. The activation energy of NO dissociation on the Au5Pd3 surface is the lowest at 0.48 eV. These findings indicate that the Au5Pd3 nano-alloy cluster shows promise as an effective catalyst in the direct transformation of NO into non-toxic substances. [Display omitted] •Alloying can enhance structural compactness and stability.•The optimal adsorption site was the top site, favoring Pd atoms.•The Au5Pd3 cluster exhibits the most favorable activation barrier (0.48 eV).