William Schneider

William Schneider

Computational Catalysis & Environmental Chemistry


Professor, Department of Chemical and Biomolecular Engineering, University of Notre Dame
Concurrent Professor, Department of Chemistry and Biochemistry, University of Notre Dame
Ford Motor Company
Ph.D., Ohio State University
B.Sc., University of Michigan-Dearborn

Selected Awards

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

Recent Papers

  • Sheridan, Q.R., Mullen, R.G., Lee, T.B., Maginn, E.J., Schneider, W.F. "Hybrid Computational Strategy for Predicting CO2 Solubilities in Reactive Ionic Liquids" 2018 Journal of Physical Chemistry C, 122 (25), pp. 14213-14221. DOI: 10.1021/acs.jpcc.8b02095
  • Chen, J.G., Crooks, R.M., Seefeldt, L.C., Bren, K.L., Morris Bullock, R., Darensbourg, M.Y., Holland, P.L., Hoffman, B., Janik, M.J., Jones, A.K., Kanatzidis, M.G., King, P., Lancaster, K.M., Lymar, S.V., Pfromm, P., Schneider, W.F., Schrock, R.R. "Beyond fossil fuel–driven nitrogen transformations" 2018 Science, 360 (6391), eaar6611. DOI: 10.1126/science.aar6611
  • Sheridan, Q.R., Schneider, W.F., Maginn, E.J. "Role of Molecular Modeling in the Development of CO2-Reactive Ionic Liquids" 2018 Chemical Reviews, 118 (10), pp. 5242-5260. DOI: 10.1021/acs.chemrev.8b00017
  • Mehta, P., Barboun, P., Herrera, F.A., Kim, J., Rumbach, P., Go, D.B., Hicks, J.C., Schneider, W.F. "Overcoming ammonia synthesis scaling relations with plasma-enabled catalysis" 2018 Nature Catalysis, 1 (4), pp. 269-275. DOI: 10.1038/s41929-018-0045-1
  • Bajpai, A., Mehta, P., Frey, K., Lehmer, A.M., Schneider, W.F. "Benchmark First-Principles Calculations of Adsorbate Free Energies" 2018 ACS Catalysis, 8 (3), pp. 1945-1954. DOI: 10.1021/acscatal.7b03438
  • Li, H., Paolucci, C., Schneider, W.F. "Zeolite Adsorption Free Energies from ab Initio Potentials of Mean Force" 2018 Journal of Chemical Theory and Computation, 14 (2), pp. 929-938. DOI: 10.1021/acs.jctc.7b00716

Contact Information

Primary Research Areas

Research Specialties