All-electron scalar relativistic calculations of atomic hydrogen adsorption on cubo-octahedron Pt55 nanoparticles
- All-electron scalar relativistic calculations of atomic hydrogen adsorption on cubo-octahedron Pt55 nanoparticles
- 신정호; 최정혜; 이승철
- adsorption; all-electron calculations; density functional theory; hydrogen; hydrogen oxidation; nanoparticles; platinum
- Issue Date
- Physica Status Solidi. B, Basic Solid State Physics
- VOL 249, NO 11, 2145-2149
- 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
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