On the performance of pure and group 2B transition metal-doped metal oxide nanocages as single-atom catalysts for the hydrogen storage process: a DFT study.

ABSTRACT: For an efficient confrontation of the exhaustion of nonrenewable energy sources issue, the storage of hydrogen as an eco-friendly and renewable alternative energy source has received considerable attention. Herein, the performance of pure and group 2B transition metal-doped metal oxide nanocages (M₁₂O₁₂ and TM-M₁₁O₁₂; where M = Zn, Mg, and Be; TM = Zn, Cd, and Hg) as single-atom catalysts for the hydrogen dissociation reaction (HDR) was investigated using DFT calculations. Regarding step-I of the HDR, all the investigated catalysts exhibited remarkable potentiality to adsorb the H₂ molecule with negative BSSE-corrected adsorption energy values up to -5.22 kcal mol^-1. In step-II, further activation for the H₂ molec

SUBMITTER: Shehata MNI 

PROVIDER: S-EPMC12617091 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature