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• W2019907468 endingPage "345303" @default.
• W2019907468 startingPage "345303" @default.
• W2019907468 abstract "We present here the results of our density-functional-theory-based calculations of the electronic and geometric structures and energetics of Se and O adsorption on Ru 93- and 105-atom nanoparticles. These studies have been inspired by the fact that Se/Ru nanoparticles are considered promising electrocatalysts for the oxygen reduction reaction (ORR) on the direct methanol fuel cell cathodes and the oxygen binding energy is a descriptor for the catalyst activity towards this reaction. We find the character of chemical bonding of Se on a flat nanoparticle facet to be ionic, similar to that obtained earlier for the Se/Ru(0001) surface, while in the case of a low coordinated Ru configuration there is an indication of some covalent contribution to the bonding leading to an increase in Se binding energy. Se and O co-adsorbed on the flat facet, both accept electronic charge from Ru, whereas the adsorption on low-coordinated sites causes more complicated valence charge redistribution. The Se modification of the Ru particles leads to weakening of the oxygen bonding to the particle. However, overall, O binding energies are found to be higher for the particles than for Se/Ru(0001). High reactivity of the Se/Ru nanoparticles found in this work is not favorable for ORR. We thus expect that larger particles with well-developed flat facets are more efficient ORR catalysts than small nanoparticles with a large fraction of under-coordinated adsorption sites." @default.
• W2019907468 created "2016-06-24" @default.
• W2019907468 creator A5039018338 @default.
• W2019907468 creator A5087031243 @default.
• W2019907468 date "2012-08-07" @default.
• W2019907468 modified "2023-09-27" @default.
• W2019907468 title "First principles study of oxygen adsorption on Se-modified Ru nanoparticles" @default.
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• W2019907468 doi "https://doi.org/10.1088/0953-8984/24/34/345303" @default.
• W2019907468 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22871976" @default.
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