@inproceedings{5bc40e7e09814f599b299dac54829de3,
title = "Computational study of structural dependence of catalytic properties of Pt-Ru nanoalloy catalysts",
abstract = "3D Structure models of pt-ru alloy nanoparticles (NPs) are built by molecular dynamics simulations. models are refined against the experimental pdf data by reverse monte carlo simulations and analysed in terms of prime structural characteristics such as metal- To-metal bond lengths and first coordination numbers for pt and ru atoms. structural characteristics of activated nps and data for their catalytic activity are compared side by side and strong evidence is found that electronic effects, indicated by significant changes in pt-pt and ru-ru metal bond lengths at np surface, and practically unrecognized so far atomic ensemble effects, indicated by the prevalence of particular configurations of pt and ru atoms at np surface and distinctive packing of atomic layers near np surface, contribute to the observed enhancement of the catalytic activity of composit ion about 50:50. implications of so-established relationships between the atomic structure and catalytic activity of pt- ru alloy nps on efforts aimed at improving further the latter by tuning-up the former are discussed and the usefulness of detailed np structure studies to advancing science and technology of metallic nps explored for catalytic applications is exemplified.",
keywords = "Calatysis, Fuel cell, Molecular dynamics, Nauoparticle structure modeling, Reverse monte carlo, Sutton-chen",
author = "B. Prasai and V. Petkov",
note = "Publisher Copyright: {\textcopyright} 2015 by TechConnect. All rights reserved.; 10th Annual TechConnect World Innovation Conference and Expo, Held Jointly with the 18th Annual Nanotech Conference and Expo, and the 2015 National SBIR/STTR Conference ; Conference date: 14-06-2015 Through 17-06-2015",
year = "2015",
language = "English",
series = "NSTI: Advanced Materials - TechConnect Briefs 2015",
publisher = "Taylor and Francis Inc.",
pages = "143--146",
editor = "Bart Romanowicz and Matthew Laudon",
booktitle = "NSTI",
}