A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

A comparative study of the unreacted and reacted uniaxially strained Pt(111) layered (111)-Pt/Ni/Pt3Ni (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth to evaluate importance geometric, magnetic ligand effects in determining reactivity these different Pt surfaces. analysis binding energies oxygen hydrogen over high-symmetry positions all performed. The shown that O H tend bind more strongly surface less compared on equivalently Changes magnetisation overlaying ferromagnetic alloys during adsorption are discussed, as well behaviour d-band centre across surfaces, potential mechanisms for differences binding. accompanying comparison accessible functionals included estimate error computational energies.