DFT investigation of Au n Mo ( n = 2–12) clusters: the barrierless hydrogen adsorption behavior of Au 9 Mo

Key Points

• This research aims to investigate the reaction pathway and energy requirements for hydrogen adsorption on Au₉Mo clusters.
• Conducted DFT (Density Functional Theory) calculations to analyze reaction pathways.
• Identified transition states (TS_i) and intermediate states (I_i).
• Evaluated energy barriers associated with hydrogen dissociation.
• Found a submerged barrier of 0.04 eV for the dissociation process.
• Outlined the relative energies of the H₂ dissociative adsorption on Au₉Mo.
• Highlighted the efficient hydrogen adsorption behavior of Au₉Mo clusters.