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

• 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 NO_x 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.