1. Ab initio studies on the catalytic roles of platinum-doped carbon
nanotubes in fuel cell electrodes
Hee-Seung Lee, Department of Chemistry and Biochemistry, University of North Carolina at Wilmington
Fig.2: We have investigated the geometries and electronic properties of (5,5)-SWNT doped with a variety of Pt clusters. A linear cluster is of particular interest because of its potential application to metal nano-wire for microelectronic devices as well. Binding energy of wire increases as the size of cluster increases, but non-wire structures usually have larger binding energies. (top) B1 site
(bottom) B2 site
Fig. 1 (left): Two bridge sites preferentially occupied by Pt atoms.
Fig.3: We are currently investigating the oxygen dissociation reaction on the surface Pt-doped (5,5)-SWNT. Without Pt-cluster, the reaction barrier is quite high, 3.0 eV (left). With a Pt atom attached on the B1 site, the oxygen molecule dissociates on the Pt atom and the reaction barrier is reduced to 1.3 eV (right).