William Schneider

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

• Class-Martínez, T. L.; Prasad, S.; Moini, A.; Schneider, W. F. and Gounder, R. "Consequences of Non-Mean-Field Transport and Agglomeration of Extra-Framework Aluminum Moieties on CHA Zeolite Dealumination Rates" 2026 Journal of Catalysis, 458, 116848. DOI: 10.1016/j.jcat.2026.116848.
• Ge, W.; Class-Martinez, T. L.; Rebolledo-Oyarce, J.; McNarney, A.; Lee, S.; Goswami, A.; Nimlos, C. T.; Moini, A.; Prasad, S.; Vattipalli, V.; Debellis, A.; Li, S. C.; Chmelka, B. F.; Gounder, R. and Schneider, W. F. "Ba²⁺ Complements Co²⁺ Exchange as a Reporter of Al Proximity in CHA Zeolites" 2026 Chemistry of Materials, 38 (6), pp.2797–2807. DOI: 10.1021/acs.chemmater.5c03087.
• Kilburn, L.; Rebolledo-Oyarce, J.; Santiago-Colon, A. N.; Schneider, W. F. and Gounder, R. "Quantification of Cu Site Contributions to Partial and Overoxidation Reactions of Methane during Stoichiometric Cycles on Cu-CHA Zeolites" 2026 Journal of Catalysis, 453, 116507. DOI: 10.1016/j.jcat.2025.116507.
• Saxena, R.; Delgado, B.; Caudle, M. T.; Debellis, A.; Prasad, S.; Moini, A.; Gounder, R. and Schneider, W. F. "Contribution of Brønsted Acid Sites to N₂O Generation during NO_X Reduction Over H-CHA Zeolite Catalysts" 2025 Energy & Fuels, 39 (30), pp.14664–14675. DOI: 10.1021/acs.energyfuels.5c02308.
• Rebolledo-Oyarce, J.; Mikes, A. D.; Kilburn, L.; Gounder, R. and Schneider, W. F. "Heterogeneous and Framework-Bound Copper Species Contribute to Catalytic Partial Methane Oxidation in Cu-Chabazite Zeolites" 2025 ACS Catalysis, 15 (12), pp.10198–10209. DOI: 10.1021/acscatal.5c00893.
• Bolton, B. K.; Chovatiya, A.; Russell, C. K.; Daya, R.; Trandal, D. S.; Wei, L.; Reddy, G. K.; Kamasamudram, K.; Miller, J. T.; Schneider, W. F. and Gounder, R. "Mechanistic Insights into the NH₃ Oxidation Rate and Selectivity Hysteresis on Pt/Al₂O₃ Catalysts" 2025 ACS Catalysis, 15, pp.3350-3362. DOI: 10.1021/acscatal.4c05560.