Bimetallic and Trimetallic Nanoparticles for Fuel Cell Electrocatalysis

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Theoretical, high level ab initio investigations on representative clusters as well as on extended systems are conducted to determine the electronic, geometric, and thermodynamic factors that determine catalytic and electrocatalytic behavior, focusing in the reduction of oxygen in acid medium. The study of adsorption and reaction processes generates the information needed for force field development to be used in the analysis of nanocatalyst particles, their support, and their environment through large-scale molecular dynamics simulations, which include collective effects at the nanosecond time scale. Ab initio molecular dynamics simulations are used to explore reaction mechanisms, and this technique along with transition ... continued below

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Balbuena, Perla B. & Seminario, Jorge M. October 31, 2005.

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Description

Theoretical, high level ab initio investigations on representative clusters as well as on extended systems are conducted to determine the electronic, geometric, and thermodynamic factors that determine catalytic and electrocatalytic behavior, focusing in the reduction of oxygen in acid medium. The study of adsorption and reaction processes generates the information needed for force field development to be used in the analysis of nanocatalyst particles, their support, and their environment through large-scale molecular dynamics simulations, which include collective effects at the nanosecond time scale. Ab initio molecular dynamics simulations are used to explore reaction mechanisms, and this technique along with transition state theory calculations allows us to obtain the information needed about activation energies and estimates of the rate constants. Dynamic Monte Carlo simulations combine the results of the first three sets of studies yielding kinetics information within a time scale in the range of seconds and length scales of the order of hundreds of nanometers, including nanocatalyst/support/environment.

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786 KB

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  • Report No.: DOE/ER/15619-3
  • Grant Number: FG02-04ER15619
  • DOI: 10.2172/908297 | External Link
  • Office of Scientific & Technical Information Report Number: 908297
  • Archival Resource Key: ark:/67531/metadc891333

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  • October 31, 2005

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  • Sept. 22, 2016, 2:13 a.m.

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  • Nov. 4, 2016, 6:26 p.m.

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Balbuena, Perla B. & Seminario, Jorge M. Bimetallic and Trimetallic Nanoparticles for Fuel Cell Electrocatalysis, report, October 31, 2005; United States. (digital.library.unt.edu/ark:/67531/metadc891333/: accessed August 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.