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

Title
All-electron scalar relativistic calculations of atomic hydrogen adsorption on cubo-octahedron Pt55 nanoparticles
Authors
신정호최정혜이승철
Keywords
adsorption; all-electron calculations; density functional theory; hydrogen; hydrogen oxidation; nanoparticles; platinum
Issue Date
2012-11
Publisher
Physica Status Solidi. B, Basic Solid State Physics
Citation
VOL 249, NO 11, 2145-2149
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.
URI
http://pubs.kist.re.kr/handle/201004/43446
ISSN
03701972
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KIST Publication > Article
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