Identification of the most promising copper-based SAAs for hydrogen adsorption applications using semiempirical quantum calculation MOPAC-PM7

Abstract

This work explores the behavior of molecular hydrogen onto single-atom alloys of copper. Utilizing MOPAC-PM7, a semiempirical simulation software, adsorption energies and distances of H2 on various metals from the first, second, and third rows of the periodic table alloyed with copper were calculated. The level of simulation theory is semiempirical, differing from ab-initio (DFT) in that it incorporates empirical data into the calculations. The proposed methodology requires significantly less computation times than DFT-based simulations. Comparison with experimental and simulated data suggests good agreement, encouraging its use for a cheap screening of promising materials for three main applications in hydrogen technology: reaction, spillover, and storage.