William Schneider

Dorini Family Chair of Energy Studies; Concurrent Professor

250B Nieuwland Science Hall
Notre Dame, IN 46556
+1 574-631-8754


Research Areas

  • Physical/Analytical Chemistry

Research Specialties

  • Energy
  • Theory

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Year Title
2020-present Chair, Department of Chemical and Biomolecular Engineering, University of Notre Dame
2009-present Professor, Department of Chemical and Biomolecular Engineering, University of Notre Dame
2004-present Concurrent Professor, Department of Chemistry and Biochemistry, University of Notre Dame
2004-2009 Associate Professor, Department of Chemistry and Biochemistry, University of Notre Dame
1991-2004 Ford Motor Company
1991 Ph.D., Ohio State University
1986 B.Sc., University of Michigan-Dearborn

Selected Awards

2018   Giuseppe Parravano Memorial Award for Excellence in Catalysis Research & Development

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

2009   BP Foundation Outstanding Teacher Award for the College of Engineering, University of Notre Dame

Research Interests

Professor Schneider's group applies state-of-the-art first-principles molecular simulation tools, based primarily on density functional theory (DFT), to study a range of problems in heterogeneous surface reactivity and catalysis. These quantum-mecahnics-based calculations take advantage of some of the latest and most powerful computers available to produce accurate predictions of chemical structure, energetics, and reactivity for systems that were impossible to study even just a few years ago. Statistical thermodynamics and kinetics provide the links to macroscopic prediction. The simulations are coupled with simple but powerful concepts of chemical structure and bonding—key to both the effective use of the tools and extraction of useful physical insight. The group partners closely with experimentalists both to validate results and to provide an avenue for their rapid application.

Current research focuses on heterogeneous reactivity at metal and metal-oxide surfaces. This type of reactivity is common to many environmental processes and underpins many technologies used to mitigate or eliminate the impacts of society on the environment, especially activities related to the production and consumption of energy. Some examples include catalytic removal of emissions from combustion exhaust, catalytic conversion of petroleum fuels, solid-state gas sensing, and fuel cell catalysis. 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 research group is highly interdsciplinary, cutting across the traditional boundaries of chemical engineering, chemistry, physics, environmental science, materials science, and the emerging field of nanoscience.

Selected Publications

  • Krishna, S. H.; Goswami, A.; Wang, Y. J.; Jones, C. B.; Dean, D. P.; Miller, J. T.; Schneider, W. F. and Gounder, R. "Influence of Framework Al Density in Chabazite Zeolites on Copper Ion Mobility and Reactivity during NOx Selective Catalytic Reduction with NH3" 2023 Nature Catalysis, 6 (3), pp.276-285. DOI: 10.1038/s41929-023-00932-5.
  • Crum, J. T.; Crum, J. R.; Taylor, C. and Schneider, W. F. "Characterization and Analysis of Ring Topology of Zeolite Frameworks" 2023 Microporous and Mesoporous Materials, 351, 112466. DOI: 10.1016/j.micromeso.2023.112466.
  • Wang, X. Y.; Wang, Y. J.; Moini, A.; Gounder, R.; Maginn, E. J. and Schneider, W. F. "Influence of an N,N,N-Trimethyl-1-Adamantyl Ammonium (TMAda Plus ) Structure Directing Agent on Al Distributions and Pair Features in Chabazite Zeolite" 2022 Chemistry of Materials, 34 (24), pp.10811-10822. DOI: 10.1021/acs.chemmater.2c01465.
  • Barboun, P. M.; Otor, H. O.; Ma, H. Y.; Goswami, A.; Schneider, W. F. and Hicks, J. C. "Plasma-Catalyst Reactivity Control of Surface Nitrogen Species through Plasma-Temperature-Programmed Hydrogenation to Ammonia" 2022 ACS Sustainable Chemistry & Engineering, 10 (48), pp.15741-15748. DOI: 10.1021/acssuschemeng.2c04217.
  • Lee, S.; Nimlos, C. T.; Kipp, E. R.; Wang, Y. J.; Gao, X. Y.; Schneider, W. F.; Lusardi, M.; Vattipalli, V.; Prasad, S.; Moini, A. and Gounder, R. "Evolution of Framework Al Arrangements in CHA Zeolites during Crystallization in the Presence of Organic and Inorganic Structure-Directing Agents" 2022 Crystal Growth & Design, 22 (10), pp.6275-6295. DOI: 10.1021/acs.cgd.2c00856.
  • Ko, J. and Schneider, W. F. "Computational Screen of M2P Metal Phosphides for Catalytic Ethane Dehydrogenation" 2022 Catalysis Science & Technology, 12 (18), pp.5629-5639. DOI: 10.1039/d2cy00602b.