Effects of Surface Rearrangement on H and O Adsorption on Cu and Pd Nanoparticles

Atomic effects determining the adsorption of hydrogen and oxygen atoms on (111), (100), (110), and (211) surfaces of Cu and Pd have been studied using quantum chemical simulations. The deformation of the (111) and (100) surfaces during adatom bonding enhances the bond strength at active sites with high coordination numbers. In contrast, the deformation of the (110) and (211) surfaces does not exhibit a strong tendency. The atomic contribution of the nearest-neighbor environment depends on the square magnitude of the interaction matrix element, Vad2. A high Vad2 value increases the proportion of repulsive interactions within the metal adsorption complexes, leading to a decrease in the coordination number of the most stable adsorption site.