Phys Chem Chem Phys 2021 Sep 20. Epub 2021 Sep 20.
IMDEA Materials Institute, C/Eric Kandel 2, 28906 - Getafe, Madrid, Spain.
The influence of elastic strains on the adsorption of H, O, and OH on the (111) surfaces of 8 fcc (Ni, Cu, Pd, Ag, Pt, Au, Rh, Ir) and on the (0001) surfaces of 3 hcp (Co, Zn, Cd) transition metals was analyzed by means of density functional theory calculations. To this end, surface slabs were subjected to different strain states (uniaxial, biaxial, shear, and a combination of them) up to strains dictated by the mechanical stability limits indicated by phonon calculations. It was found that the adsorption energy followed the predictions of the d-band theory but - surprisingly - the variations in the adsorption energy only depended on the area of the adsorption hole and not on the particular elastic strain tensor applied to achieve this area. Read More