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

Abstract

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.

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Document Details

Document Type
Technical Report
Publication Date
Sep 26, 2001
Accession Number
ADA395484

Entities

People

  • Eugine Smotkin

Organizations

  • Illinois Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Adsorbates
  • Atoms
  • Catalysts
  • Cells
  • Computational Science
  • Density Functional Theory
  • Frequency
  • Fuel Cells
  • Ground State
  • Information Operations
  • Military Research
  • Multiprocessors
  • Particles
  • Workshops

Readers

  • Computational Fluid Dynamics (CFD)
  • Electrochemical Engineering/ Fuel Cell Technologies
  • Parallel and Distributed Computing.

Technology Areas

  • Biotechnology