All-electron scalar relativistic calculations of atomic hydrogen adsorption on cubo-octahedron Pt55 nanoparticles

Abstract

Adsorption energies of hydrogen atoms on Pt were investigated by all-electron density functional calculations using numeric atom-centered orbital basis sets. The all-electron calculations gave lower predicted adsorption energies for hydrogen atoms than pseudopotential calculations. Size effects were considered by comparing adsorption on bulk surfaces and nanoparticles. How size affects catalytic activity is presented on volcano curves, which can give insights into the catalytic activities of practical nanocatalysts.