Science and Technology Production
Identification of the most promising copper-based SAAs for hydrogen adsorption applications using semiempirical quantum calculation MOPAC-PM7
Articulo
Date:
2025Publishing House and Editing Place:
PERGAMON-ELSEVIER SCIENCE LTDMagazine:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol. 126 (pp. 496-507) PERGAMON-ELSEVIER SCIENCE LTDSummary *
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. Information provided by the agent in SIGEVAKey Words
Me-Cu SAAsH2 ADSORPTIONSTORAGEMOPAC-PM7 SPILLOVER