Professor Schneider received his B.Sc. in 1986 from the University of Michigan-Dearborn and Ph.D. from the Ohio State University in 1991 for research into the electronic structure and properties of heavy element compounds. He then joined the Ford Motor Company Research Laboratory, where he established an active reserach program in electronic structure methods applied to environmental chemistry and catalysis. In 2004 he accepted a faculty position at the University of Notre Dame, where he is currently a Professor of Chemical and Biomolecular Engineering and Concurrent Professor in Chemistry and Biochemistry. He was the 2009 College of Engineering Teacher of the Year.
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.
V. A. Ranea, W. F. Schneider, and I. Carmichael, “A DFT Investigation of Intermediate Steps in the Hydrolysis of α-Al2O3(0001),” J. Phys. Chem. C, 2009,112, 2149-2158.Link
H. Wang and W. F. Schneider, “Molecular Origins of Surface Poisoning during CO Oxidation over RuO2(110),” Surf. Sci., 2009, 603
H. Wang, D. Schmidt, and W. F. Schneider, “Intermediates and Spectators in O2 Dissociation at the RuO2(110) Surface,” J. Phys. Chem. C, 2009, 113, 15266-15273.Link
R. B. Getman, W. F. Schneider, A. D. Smeltz, W. N. Delgass, and F. H. Ribeio, “Oxygen-coverage effects on molecular dissociations at a Pt metal surface,” Phys. Rev. Lett., 2009, 102, 076101.Link
B. E. Gurkan, B. F. Goodrich, E. M. Mindrup, L. E. Ficke, M. Massel, S. Seo, T. P. Senftle, H. Wu, M. F. Glaser, J. K. Shah, J. F. Brennecke, E. J. Maginn, and W. F. Schneider, "Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture," J. Phys. Chem. Lett., 2010, 1, 3494-3499.Link
J. M. Bray and W. F. Schneider, “Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface,” Langmuir, 2011, 27, 8177-8186.Link
Primary Research Areas
- Surface Science
- Theoretical & Computational Chemistry
- Environmental Chemistry
- Energy Research