Efficient hydrogen splitting via single atom catalysts supported on Zn12O12 nanocage for sustainable clean fuel production

Clean and renewable energy sources, such as hydrogen, are gaining attention to address the challenge of depleting non-renewable energy sources. In this study, we explore the adsorption and dissociation of H2 using single transition metal atom-based catalysts. Interaction energy analysis shows stability in transition metal doped Zn12O12 complexes. The hydrogen dissociation mechanism is studied in gaseous and aqueous phases, revealing that the Sc@ Zn12O12 complex is the most efficient catalyst with the lowest activation barriers of 0.09 eV and 0.12 eV in gas and aqueous phases, respectively. The mechanism shows the thermodynamic stability of the 2H* (atomic hydrogen) state over the H2* (molecular state) due to an exothermic process. Electron density differences and NBO analyses confirm charge transfer from the metal to the antibonding orbital of the hydrogen molecule. This study enhances our understanding of the stability, electronic properties, and hydrogen dissociation reaction of various transition metal doped Zn12O12 nanocages.