Research Interests

Dr. Weitzner’s research applies first-principles and atomistic modeling to understand interfacial electrochemical processes and materials degradation. He studies charge transfer, ion transport, interfacial reaction pathways, and electrochemical stability at complex solid–liquid interfaces, with an emphasis on corrosion and degradation in electrochemical energy storage and conversion technologies, including batteries, fuel cells, and electrolyzers.

A core theme of his work is linking electronic-structure calculations and atomistic simulations with experiments and multi-scale modeling efforts. By translating atomistic descriptions of interface chemistry and structure into quantities that can be compared directly with measurements and used to inform higher-level models, he aims to improve predictive understanding of performance and durability under realistic operating conditions.

Dr. Weitzner is the principal investigator of a new inter-laboratory LDRD with Sandia National Laboratories focused on molten-salt corrosion of engineering alloys for next-generation molten-salt nuclear reactors. The project examines how environmental impurities modify salt chemistry and interfacial reactions, shaping corrosion pathways and degradation kinetics to inform mitigation strategies.

Current position(s)

Staff Scientist

Career path

Principal Investigator, Laboratory Directed Research & Development: “Mapping Interfacial Mechanisms of Impurity-driven Corrosion in Molten Salt Reactor Materials” (2026-Present)

Highlights

Advanced simulation and modeling pave a path forward for single-crystal battery materials

Putting the pedal to metal crossing solid liquid interface

Subject Matter Expertise

Ab initio and multiscale materials simulations; materials interfaces; energy storage and conversion; corrosion and degradation science

Ph.D. Materials Science and Engineering, The Pennsylvania State University, 2018

B.S. Materials Science and Engineering, The Pennsylvania State University, 2013

For a full list, see: Google Scholar

Selected publications

1. Yuan, S., Weitzner, S. E., Jeong, W., Zhang, S., Wang, B., Feng, L., Kaufman, J. L., Kim, K., Qi, Y., & Wan, L. F. (2026). Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation. Chemical Reviews, 126(1), 80–148. https://doi.org/10.1021/acs.chemrev.5c00360
2. Weitzner, S. E., Wang, B., Rampal, N., Jeong, W., Yuan, S., Zhang, S., Bucci, G., Adelstein, N., Yan, S., Marschilok, A. C., & Wan, L. F. (2025). Cross-scale modeling and experimental integration for advancing cathode electrolyte interphase studies in high energy density lithium-ion batteries. Energy Storage Materials, 80, 104368. https://doi.org/10.1016/j.ensm.2025.104368
3. Xiao, J., Adelstein, N., Bi, Y., Bian, W., Cabana, J., Cobb, C. L., Cui, Y., Dillon, S. J., Doeff, M. M., Islam, S. M., Leung, K., Li, M., Lin, F., Liu, J., Luo, H., Marschilok, A. C., Meng, Y. S., Qi, Y., Sahore, R., … Xu, Y. (2024). Assessing cathode–electrolyte interphases in batteries. Nature Energy, 9(12), 1463–1473. https://doi.org/10.1038/s41560-024-01639-y
4. Rampal, N., Weitzner, S. E., Cho, S., Orme, C. A., Worsley, M. A., & Wan, L. F. (2024). Structural and transport properties of battery electrolytes at sub-zero temperatures. Energy & Environmental Science, 17(20), 7691–7698. https://doi.org/10.1039/d4ee01437e
5. Weitzner, S. E., Pham, T. A., & Meshot, E. R. (2022). Theory-augmented informatics of ionic liquid electrolytes for co-design with nanoporous electrode materials. Nanoscale, 14(13), 4922–4928. https://doi.org/10.1039/d1nr07515b
6. Weitzner, S. E., Pham, T. A., Orme, C. A., Qiu, S. R., & Wood, B. C. (2021). Beyond Thermodynamics: Assessing the Dynamical Softness of Hydrated Ions from First Principles. The Journal of Physical Chemistry Letters, 12(49), 11980–11986. https://doi.org/10.1021/acs.jpclett.1c03314
7. Weitzner, S. E., Akhade, S. A., Kashi, A. R., Qi, Z., Buckley, A. K., Huo, Z., Ma, S., Biener, M., Wood, B. C., Kuhl, K. P., Varley, J. B., & Biener, J. (2021). Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction. The Journal of Chemical Physics, 155(11). https://doi.org/10.1063/5.0067700
8. Weitzner, S. E., & Dabo, I. (2021). First Principles Simulations of Electrified Interfaces in Electrochemistry. In Heterogeneous Catalysts (pp. 439–472). Wiley. https://doi.org/10.1002/9783527813599.ch25
9. Weitzner, S. E., Akhade, S. A., Varley, J. B., Wood, B. C., Otani, M., Baker, S. E., & Duoss, E. B. (2020). Toward Engineering of Solution Microenvironments for the CO2 Reduction Reaction: Unraveling pH and Voltage Effects from a Combined Density-Functional–Continuum Theory. The Journal of Physical Chemistry Letters, 11(10), 4113–4118. https://doi.org/10.1021/acs.jpclett.0c00957

Patents

Dilute alloy catalysts for electrochemical CO2 reduction, Biener, J., Akhade, S., Biener, M., Qi, Z., Varley, J., Weitzner, S., Vedharathinam, V.

• PLS FY24 Winter Directorate Award for Excellence in Publication (2024)
• Teaching Assistant Excellence Scholarship (2012)
• Astronaut Scholarship Foundation Award (2011)
• Bayer International Internship Fellowship (2011)
• James H & Mary E Van Ackern Award in Ceramic Science & Engineering (2011)