Research interests

• Carbon capture
• Thermodynamics and kinetics of processes in hydrogen storage materials 
• Alkaline anion-exchange membranes
• Adsorption, surface chemistry, and catalysis

Career path

• Thrust Lead/Task Lead/PI/Co-investigator of multiple DOE/EERE-, DOE/BES-, and industry-sponsored projects
• Mentor/Advisor of postdocs, intern students, and visiting students

Highlights

New research could extend the lifetime of key carbon-capture materials

New chemistry leads to more robust carbon capture materials

New composite may be key to improved hydrogen storage

Disorder in surface materials key to better hydrogen storage

New hydrogen storage material steps on the gas

Subject Matter Expertise

• Ab initio and multiscale materials simulations
• Degradation science of functional materials
• Hydrogen technology

Ph.D., Chemical Engineering, University of Notre Dame, 2019

B.S., Chemical and Environmental Engineering, Hong Kong University of Science and Technology, 2014

For a full list, see: Google Scholar

Selected publications

1. Li, S.; Guta, Y.; Calegari Andrade, M. F.; Hunter-Sellas, E.; Maiti, A.; Varni, A. J. ; Tang, P.; Sievers, C.*; Pang, S. H.*; Jones, C. W.* Competing Kinetic Consequences of CO₂ on the Oxidative Degradation of Branched Poly(ethylenimine). J. Am. Chem. Soc. 2024, 146, 41, 28201–28213. (Supplementary cover)

2. Calegari Andrade, M. F.*; Li, S.*; Pham, T. A.; Akhade, S. A.; Pang, S. H.* Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO₂ capture in liquid ammonia. Chem. Sci., 2024, 15, 13173-13180. (Back cover)

3. Li, S.*; Calegari Andrade, M. F.; Varni, A. J. ; Braunecker, W. A.; Russell-Parks, G. A.; Hunter-Sellas, E.; Marple, M. A. T.; Pang, S. H.* Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO₂ capture. Chem. Commun., 2023, 59, 10737-10740. (Front cover)

4. Li, S.*; Céron, M. R.; Eshelman, H. V.; Varni, A. J.; Maiti, A.; Akhade, S. A.; Pang, S. H. Probing the Kinetic Origin of Varying Oxidative Stability of Ethyl- vs. Propyl-spaced Amines for Direct Air Capture. ChemSusChem, 2023, 16, e2022019.

5. Li, S.*; Gunda, H.; Ray, K.G.; Wong, C-S.; Xiao, P.; Friddle, R.W.; Liu, Y-S.; Kang, S.; Whaley, J.A.; Sugar, J.D.; Kolasinski, R.D.; Wan, L.F.; Baker, A.; Lee, J.; Jasuja, K.; Allendorf, M.D.; Stavila, V.; Wood, B.C. Spontaneous Dynamical Disordering of Borophenes in MgB₂ and Related Metal Borides. Nature Communications, 2021, 12 (6268)

6. Stavila, V.†; Li, S.†; (†=contributed equally) Dun, C.; Marple, A. T. M.; Mason, H. E.; Snider, J. L.; Reynolds J. E.; Spataru C.; Zhou, X.; Dizdar B.; Majzoub, E. H.; Schlomberg, H.; Lotsch, B. V.; Urban, J. J.; Wood, B. C.; Allendorf, M. Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage. Angewandte Chemie, 2021, 60 (49), 25815-25824 (Back cover)

7. Cho, Y.; Li, S.; Snider, J.; Marple, M.; Strange, N.; Gabaly. F. E.; Schneemann, A.; Kang, S.; Kang, M.; Park, H.; Park, J.; Wan, L. F.; Mason, H.; Allendorf, M.; Wood, B. C.; Cho, E. S.; Stavila, V. Reversing the Irreversible: Thermodynamic Stabilization of Lithium Aluminum Hydride Nanoconned Within a Nitrogen-Doped Carbon Host. ACS Nano 2021, 15, 6, 10163–10174 

8. Di Iorio, J.R.†; Li, S.†; (†=contributed equally) Jones, C.B.; Nimlos, C.T.; Wang, Y.; Kunkes, E.; Vattipalli, V.; Prasad, S.; Moini, A.; Schneider, W. F.; Gounder, R. Cooperative and Competitive Occlusion of Organic and Inorganic Structure-Directing Agents within Chabazite Zeolites Influences Their Aluminum Arrangement. Journal of American Chemical Society, 2020, 142, 10, 4807-4819

9. Li, S.; Wang, Y.; Wu, T.; Schneider, W. F. First-Principles Analysis of Site- and Condition-Dependent Fe Speciation in SSZ-13 and Implications for Catalyst Optimization. ACS Catalysis, 2018, 8, 11, 10119-10130

10. Li, S.; Zheng, Y.; Gao, F.; Szanyi, J.; Schneider, W. F. Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13. ACS Catalysis 2017, 7, 5087-5096 

11. Paolucci, C.; Khurana, I.; Parekh, A. A.; Li, S.; Shih, A. J.; Li, H.; Di Iorio, J. R.; Albarracin-Caballero, J. D.;  Yezerets, A.; Miller, J. T.; Delgass, W. N.;  Ribeiro F. H.; Schneider, W. F.; Gounder, R. Dynamic Multinuclear Sites Formed by Mobilized Copper Ions in NO_x Selective Catalytic Reduction. Science, 2017, 357, 898-903

• 2022 DDS&T Excellence in Publication Award, Lawrence Livermore National Laboratory.
• 2022 HFTO Post-Doc Award Honorable Mention, Department of Energy
• 2019 Outstanding Graduate Student Award, Department of Chemical and Biomolecular Engineering, University of Notre Dame.
• 2017 AIChE CRE Travel Award, AIChE Catalysis and Reaction Engineering Division.
• Graduation with first class honor, Hong Kong University of Science and Technology

Professional services

• Peer reviewer: Environmental Science & Technology, npj Computational Materials, Journal of Materials Chemistry C, ACS Applied Materials & Interfaces, Journal of Physical Chemistry A, Journal of Physical Chemistry C, International Journal of Hydrogen Energy, Chemical Engineering Journal, Physical Chemistry Chemical Physics, Molecular Catalysis, Industrial & Engineering Chemistry Research, Chemical Physics Letter, Applied Catalysis A: General, Catalysis Science & Technology, ACS Engineering Au, ChemPhysChem
• Proposal reviewer: DOE-SC ASCR Leadership Computing Challenge
• Guest editor, special Issue "Zeolites and Porous Materials for Catalysis, Energy Transition and Adsorption Processes", molecules, 2023–2024