Physics – Condensed Matter – Materials Science
Scientific paper
2008-08-26
Physics
Condensed Matter
Materials Science
6 pages, 5 figures
Scientific paper
10.1063/1.3088843
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases as it moves to the edge of the island and further onto the substrate. Activation energy barriers for CO diffusion from the islet to the Ru surface are found to be lower than 0.3 eV making the process feasible and leading to the conclusion that this hydrogen oxidation catalyst is CO tolerant because of the spillover of CO from active Pt sites to the Ru substrate. We present the rationale for this effect using insights from detailed electronic structure calculations.
Adzic Radoslav
Ortigoza Marisol Alcántara
Rahman Talat S.
Stolbov Sergey
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