William F. Schneider

  • Associate Professor
  • Dept. of Chemical and Biomolecular Engineering
  • (574) 631-8754
  • FAX (574) 631-8366
  • Email: wschneider@nd.edu
  • Website
  • B.S., Chemistry, University of Michigan-Dearborn, 5/86
  • Ph.D., Chemistry, The Ohio State University, 6/91

William F. Schneider's research interests are in the area of first-principles quantum mechanical simulation of catalytic reactivity at solid surfaces. This heterogeneous catalysis is a key element of virtually every aspect of the energy enterprise, from the preparation of clean fuels from crude oil or coal, to the transformation of chemical to electrical energy in fuel cells, to the remediation of exhaust from fossil fuel combustion, to even the sequestration of CO2 via mineralization. First-principles simulations based on density functional theory allow this reactivity to be probed at the molecular scale, providing insight and guidance for the development of improved catalytic materials and processes. An example of the relevance of his research to energy efficiency and clean coal is in the catalytic conversion of nitrogen oxides, or NOx, environmentally undesirable by-products of combustion in energy-efficient diesel engines and coal burners. Over the last several years and in collaboration with colleagues at Ford Motor Company and at several universities, he developed molecular-level models of NOx reduction to nitrogen, elucidating at the molecular level the competing chemistries that inhibit efficient NOx removal. He continues this work, in particular with support from the DOE National Energy Technology Laboratory and ExxonMobil Research and Engineering.

Current Energy Related Research Grants

  • Department of Energy, Basis Energy Science, "Towards Realistic Models of Heterogeneous Catalysis: Simulations of Redox Catalysis from First Principles," 9/1/06-8/31/09, $420,000.

  • Department of Energy, National Energy Technology Laboratory, "Ionic Liquids: Breakthrough Absorption Technology for Post-Combustion CO2 Capture," with E. Maginn and J. Brennecke, 3/1/07-6/30/10, $3,005,165.

  • National Science Foundation, " Collaborative Research: Predictive Modeling of Surface Catalysis with Multiple Adsorbate Species," 9/1/07-8/31/10, $300,000.