Density Functional Theory Applied to Pt and Pt Alloy Clusters and Adsorbate

摘要

This DURIP Grant progress report describes the use of the Silicon Graphics (SGI) ORIGIN 2400 server with eight R12000 CPUs and 512 Megs of RAM for every node (1 node = 2 CPUs). Using this advanced and powerful multiprocessor SGI server, we were able to dramatically speed and further advance our computational Density Functional calculations on CO absorbed on Pt and alloy clusters. Our recent data presented at the ARO Workshop on 'Applications of First-Principles-Based Computational Methods to the Design of Electrochemical Power Systems' Berkeley, CA, August 31, 2001 included XANES data which showed that the catalyst particles at the anode of fuel cells are metallic.