Near-surface alloys for improved catalysis

I&EC 126

Anand U. Nilekar1, Rahul Nabar, rpnabar@wisc.edu1, Ye Xu, xuy2@ornl.gov2, Radoslav R. Adzic, adzic@bnl.gov3, and Manos Mavrikakis, manos@engr.wisc.edu1. (1) Department of Chemical & Biological Engineering, University of Wisconsin, Madison, WI 53706-1691, (2) Center for Nanophase Materials Sciences and Chemical Sciences Division, Oak Ridge National Laboratory, P.O. Box 2008, MS-6494, Oak Ridge, TN 37831-6494, (3) Materials Science Department, Brookhaven National Laboratory, Bldg. 555, Upton, NY 11973-5000
Periodic self-consistent Density Functional Theory (DFT-GGA) calculations have emerged as a valuable partner to experiment in explaining reactivity of transition metal surfaces. These methods provide detailed atomic level mechanistic information on individual elementary reaction steps, in terms of reaction thermochemistry, reaction paths, and activation energy barriers. Trends in reactivity derived from systematic investigations of specific steps on a number of different metal surfaces are reliable, when compared to experiment. In particular, we will attempt to demonstrate how first-principles methods can extend beyond the detailed mechanistic analysis of catalytic reactions to reach the ambitious goal of identifying promising catalysts for specific applications. Among others, we will discuss opportunities to design bimetallic catalysts, which are cheaper and more active for the oxygen reduction reaction. Furthermore, some preliminary results on the design of bimetallic catalysts with enhanced sulfur tolerance will be presented.
 

Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division
8:30 AM-11:40 AM, Tuesday, 12 September 2006 Moscone Center -- Room 252/254, Oral

Division of Industrial & Engineering Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006