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William F Schneider

William Schneider

Contact Info

Phone: 574-631-8754
Office: 123B Cushing Hall

Summary of Activities/Interests

The goal of research in the Schneider group is to develop molecular-level understanding, and ultimately to direct molecular-level design, of chemical reactivity at surfaces and interfaces. This heterogeneous chemistry is a key element of virtually every aspect of the energy enterprise, and is fundamental to environmental processes on the earth and in the atmosphere. Examples range 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. While the processes and technologies of interest are very different when viewed macroscopically, at the molecular level unifying chemical and physical phenomena emerge.

First-principles simulations based on density functional theory (DFT) allow this reactivity to be probed at the molecular scale, providing insight and guidance for the development of improved catalytic materials and processes. Understanding gained at the molecular level allows us to better control-and ultimately to tailor-chemical systems to perform functions more cleanly, efficiently, and durably. The problems we address cut across the traditional boundaries of chemical engineering, chemistry, physics, environmental science, and materials science, and our work both draws on and impacts all of these fields.


B.S. Chemistry, University of Michigan-Dearborn (1986)

Ph.D. Chemistry, Ohio State University (1991)


Technical Specialist, Ford Motor Company (1991-1996)
Senior Technical Specialist, Ford Motor Company (1996-2001)
Staff Technical Specialist, Ford Motor Company (2001-2004)
Associate Professor, University of Notre Dame (2004-2009)
Professor, University of Notre Dame (2009-present)
Associate Director, Center for Sustainable Energy at Notre Dame

Professional Activities

Past Chair, Energy Subcommittee, Physical Chemistry Division of the American Chemical Society
Associate Director, Center for Sustainable Energy at Notre Dame

Senior Editor, Journal of Physical Chemistry


J.-S. McEwen, J. M. Bray, C. Wu, and W. F. Schneider, “How Low Can You Go: Minimum Energy Pathways for O2 Dissociation on Pt(111),” Phys. Chem. Chem. Phys., 2012, 14, 16677-16685. 

C. Wu, T. P. Sentfle, and W. F. Schneider, “First-Principles-Guided Design of Ionic Liquids for CO2 Capture,” Phys. Chem. Chem. Phys., 2012, 14, 13163-13170.

W. F. Schneider, “Configurational Control in Catalysis: Perspective on Hess et al., One-Dimensional Confinement in Heterogeneous Catalysis: Trapped Oxygen on RuO2(110) Model Catalysts,” Surf. Sci., 2012, 606, 1351-1352.

P. Deshlahra, J. Conway, E. E. Wolf, and W. F. Schneider, “Influence of Dipole-Dipole Interactions on Coverage-Dependent Adsorption: CO and NO on Pt(111),” Langmuir, 2012, 28 8408-8417.

D. C. McCalman, K. H. Kelley, C. J. Werth, J. R. Shapley, and W. F. Schneider, “Aqueous N2 Reduction with H2 over Pd-Based Catalysts: Mechanistic Insights from Experiment and Simulation,” Topics Catal., 2012, 55 300-312.

H. Wang and W. F. Schneider, “Comparative chemistries of CO and NO oxidation over RuO2(110): Insights from first principles thermodynamics and kinetics,” Mol. Sim., 2012, 38 615-630.

D. J. Schmidt, W. Chen, C. Wolverton, and W. F. Schneider, “Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111),” J. Chem. Theory Comp., 2012, 8 264-273.

C. Wu, D. J. Schmidt, C. Wolverton, and W. F. Schneider, “Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt(111),” J. Catal., 2012, 286, 88-94.


Professional Growth and Scholarship Award, Alumni Society, University of Michigan-Dearborn (2008)

BP Foundation Outstanding Teacher Award, College of Engineering, University of Notre Dame (2009)

Fellow of the American Association for the Advancement of Science (AAAS) (2011)