Linking Computations and Experiments in the Design of Advanced Materials for Energy Applications

Ivana Gonzales, Kateryna Artyushkova, Plamen Atanassov

University of New Mexico

Rational design of advanced materials demands a deeper understanding at the atomic level of the origin of relevant material properties and associated processes. Several examples will be used to illustrate how computational tools can be used in concert with experimental approaches to explore various aspects in the design of both platinum group metals and non-platinum group materials for energy applications. This will include capabilities of density functional theory approach to i) model structure of, and electro-catalytic processes on different catalytic materials ii) study catalyst-ionomer interactions for the rational design of polyaromatic ionomers for alkaline membrane fuel cells and iii) provide support for spectroscopic measurements of surface phenomena.