Enhanced hydrogen production from methanol steam reforming on a single—atom Pd-doped copper catalyst: a theoretical study

This study employs density functional theory (DFT) calculations to investigate the reaction mechanism of methanol steam reforming (MSR) on pristine and palladium-doped copper (111) surfaces. The results demonstrate that Pd doping significantly reduces energy barriers for key steps in the MSR reaction, thereby enhancing overall reaction kinetics. Electronic structure analysis reveals that Pd doping broadens the d-band density of states of Cu and shifts it closer to the Fermi level, which likely contributes to improved catalytic activity. Notably, water dissociation, a critical step in the MSR process, exhibits a lower energy barrier on the palladium-doped catalyst. The adsorption and dissociation of key intermediates, including CH₃OH, CH₃O, HCHO, and HCOO, were also examined. The findings highlight the role of water in facilitating methanol dissociation and hydrogen gas production. Overall, this study suggests that Pd-doped Cu catalysts are promising candidates for efficient and selective methanol steam reforming.