Materials for Energy, Efficiency and Sustainability: TechConnect Briefs 2015Materials for Energy, Efficiency and Sustainability TechConnect Briefs 2015

Nanomaterials for Catalysis Chapter 3

Computational study of structural dependence of catalytic properties of Pt-Ru nanoalloy catalysts

B. Prasai, V/ Petkov
Central Michigan University, United States

pp. 143 - 146

Keywords: catalyst, fuel cell, molecular dynamics, nanoalloys

Metal nanoparticles (NPs), composed of single-type metals and multiple-type metals, have attracted a great deal of interest in the research community since such NPs are key components in many useful applications such as catalytic, magnetic and optical devices, and drug delivery. Pt-Ru binary NPs are gaining scientific attraction as Ru-based nanocrystals are known to have significant contribution in several heterogeneous and electrolytic reactions. It is therefore can be suggested that the presence of both Pt and Ru in the bimetallic catalyst opens up a wider operation window that can be tuned by controlling the individual atom species. Since the properties of NPs accrue from the structure, it is important to identify the atomic-scale structure of the NPs under probe. We present an exploration of the Pt-Ru bimetallic NPs with wide range of Pt concentrations and investigation of their structural properties and electrocatalytic activity in CO oxidation. Structural characterization of NPs using a high energy x-ray diffraction (HE-XRD) coupled with atomic pair distribution functions (PDFs) analysis and a set of computer generated models prepared by using classical MD simulations and reverse monte carlo (RMC) simulations will be presented and correlated to the catalytic properties of Pt-Ru NPs.