5bw Rational Design of Catalysts for Energy through Fundamental Research

Carl A. Menning and Jingguang G. Chen. Department of Chemical Engineering, University of Delaware, 150 Academy St., Newark, DE 19716

The increasing demand for prompt energy engineering solutions requires the use of systematic approaches for efficiently designing solutions for tomorrow's energy needs. These systematic approaches of research are founded on the fundamental knowledge of the chemical and electronic behavior of physical matter. As an example of the systematic, rational design of catalysts, the study of the stability of bimetallic electrocatalysts for proton exchange membrane fuel cells is discussed. Considering the number of ways that the first 30 transition metals can be combined, 435 possible combinations, rational design of catalysts is a crucial approach in order to determine the few promising catalysts efficiently. This study focuses on using fundamental surface science methods in conjunction with density functional theory predictions to quantify the thermodynamics and kinetics of preferential metal segregation, an electrocatalyst degradation mechanism. Through this work, a general correlation has been developed for the screening of the stability of bimetallic catalysts.