Bimetallic and Trimetallic Nanoparticles for Fuel Cell Electrocatalysis

Balbuena, Perla B. ; Seminario, Jorge M.

Texas Engieering Experiment Station, Texas A&M University, College Station, TX

关键词: Electrocatalysts;    Catalyst Design;    Density Functional Theory;    Oxygen;    37 Inorganic, Organic, Physical And Analytical Chemistry;   

DOI  :  10.2172/908297
RP-ID  :  DOE/ER/15619-3
RP-ID  :  FG02-04ER15619
RP-ID  :  908297

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.