The effect of elastic strains on the adsorption energy of H, O, and OH in transition metals

• DOI: 10.1039/d1cp03312c
• Publication Date: 2021-09-14T14:21:45Z
• Authors: Carmen Martínez-A...; José Manuel Gueva...; Javier LLorca
• Keywords: Density of states; Strain energy; Strain (injury); Fermi energy

The influence of elastic strains on the adsorption H, O, and OH (111) surfaces 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) (0001) 3 hcp (Co, Zn, Cd) transition metals was analyzed by means density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, a combination them) up dictated mechanical stability limits indicated phonon It found that energy followed predictions d-band but -- surprisingly variations in only depended area hole not particular tensor applied achieve area. analysis electronic structure showed did modify shape Projected Density State (PDOS) d-orbitals led shift levels. Moreover, presence adsorbates negligible changes PDOS. Thus, energies function Fermi which turn associated change through general linear law valid for all metals. information paper allows immediate accurate estimation effect any 11 with more than half-filled d-orbitals.