Density functional study of the structure, stability and oxygen reduction activity of ultrathin platinum nanowires

Matanovic, Ivana; Kent, Paul; Garzon, Fernando; Henson, Neil J.

doi:10.1149/2.047306jes

Density functional study of the structure, stability and oxygen reduction activity of ultrathin platinum nanowires

Conference · Tue Oct 01 04:00:00 EDT 2013 · Journal of the Electrochemical Society

DOI:https://doi.org/10.1149/2.047306jes· OSTI ID:1156706

Matanovic, Ivana ^[1]; ^[1]; Garzon, Fernando ^[2]; Henson, Neil J. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

We used density functional theory to study the difference in the structure, stability and catalytic reactivity between ultrathin, 0.5–1.0 nm diameter, platinum nanotubes and nanowires. Model nanowires were formed by inserting an inner chain of platinum atoms in small diameter nanotubes. In this way more stable, non-hollow structures were formed. The difference in the electronic structure of platinum nanotubes and nanowires was examined by inspecting the density of surface states and band structure. Furthermore, reactivity toward the oxygen reduction reaction of platinum nanowires was assessed by studying the change in the chemisorption energies of oxygen, hydroxyl, and hydroperoxyl groups, induced by converting the nanotube models to nanowires. Both ultrathin platinum nanotubes and nanowires show distinct properties compared to bulk platinum. Single-wall nanotubes and platinum nanowires with diameters larger than 1 nm show promise for use as oxygen reduction catalysts.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1156706

Conference Information:: Journal Name: Journal of the Electrochemical Society Journal Issue: 6 Journal Volume: 160

Country of Publication:: United States

Language:: English

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