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Multi-scale Simulation Study of Pt-Alloys Degradation for Fuel Cells Applications

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Part of the Green Energy and Technology book series (GREEN)

Abstract

Low-temperature fuel cells are one of the most promising systems for the transformation of fuels in an efficient, silent, and environmentally friendly manner. The requirements for the electrocatalyst are essentially three: the highest possible catalytic activity and the longest life cycle at the lowest cost. Sometimes, we can obtain one at expenses of the other. In this chapter, we review the simulation methods used in our group to study the degradation of catalysts for fuel cell applications: Density functional theory (DFT), classical molecular dynamics (CMD), Ab initio molecular dynamics (AIMD), and kinetic Monte Carlo (KMC). In the first part, we employ DFT, AIMD, and CMD to address the importance of the oxygen concentration on the surface of the catalysts and its influence on the “buckling” of Pt atoms and the role of the subsurface atoms. Then we analyze the temporal evolution of shape and composition of Pt/Ni nanoalloys by KMC simulations at various overall compositions and applied voltages. Finally, using DFT we study the effect that the presence of oxygen in the subsurface has on the buckling of Pt skin/PtCo structures by varying the oxygen coverage factor. The different methods and time scales used for the simulations permit us to fathom the factors governing the stability of electrocatalysts for fuel cells applications.

Keywords

Adsorption Energy Oxygen Reduction Reaction Membrane Electrode Assembly Classical Molecular Dynamic Kinetic Monte Carlo 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag London 2016

Authors and Affiliations

  1. 1.Department of Chemical EngineeringTexas A&M UniversityCollege StationUSA

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