† Equal contribution
* Corresponding author
Articles in Peer-reviewed Journals:
[42] Ba2+ Complements Co2+ Exchange as a Reporter of Al Proximity in CHA Zeolites
W. Ge, T. L. Class-Martínez, J. Rebolledo-Oyarce, A. McNarney, S. Lee, A. Goswami, C. T. Nimlos, A. Moini, S. Prasad, V. Vattipalli, A. DeBellis, S. Li, B. F. Chmelka, R. Gounder,* and W. F. Schneider*. Chemistry of Materials, accepted (2026)
[41] Understanding and Mitigating Degradation in Amine-Based Sorbents for CO2 Direct Air Capture
A. J. Varni, W. A. Braunecker, M. F. Calegari Andrade, G. M. Carroll, Y. A. Guta, E. Hunter-Sellars, C. W. Jones, N. Leick, S. Li A. Maiti, M. A. T. Marple, H. J. Moon, M. A. Sakwa-Novak, C. Sievers, N. A. Strange, S. H Pang. Chem, 12, March 12, 2026
[40] Atomic-scale Vacancy Engineering Unlocks Basal-plane Catalytic Activity in Metallic WSe2 for Reversible Oxygen Electrocatalysis
J-W. Lee, S-C. Kim, S. Li, C-H Rye, S. Jun, T. Im, S-H Cho, M-S. Kim, L. F. Wan, G-H Lee*, and S. Jeong*. Materials Science & Engineering R 169 (2026) 101190
[39] Single-Electron Transfer Stabilizes Metastable Alane in a Bipyridine-Functionalized MOF Nanopore
M. Shivanna, N. A. Torquato, S. Li, M. Marple, J. Sugar, M. Foster, A. Berry, W. V. Taylor, N. Strange, X. Wang, F. El Gabaly, T. Chang, Y. S. Chen, P. Sharma, J. Lemmon, B. Sadtler, B. C. Wood, M. Allendorf,* and V. Stavila*. J. Am. Chem. Soc. 2025, 147, 51, 47398–47408
[38] Evaluating Autoxidation Radical Scavengers and Additives to Enhance Aminopolymer Sorbent Stability
Y. Guta, P. Tang, S. Li, M. A. Sakwa-Novak, S. Pang, C. Sievers,* and C. Jones*. Energy Fuels 2025, 39, 49, 23141–23152
[37] Multiscale Modeling Framework to Evaluate Microstructural Effects on Lithium Nucleation on Porous Carbon Anode Materials
B. Wang, S. Li, N. Cross, M. Freyman, Y. Xiao, C. Zhu, G. Bucci, T. W. Heo, and M. Wood. J. Electrochem. Soc. 172 100503
[36] Enhancing Dihydrogen Interaction of a Zirconium Metal−Organic Framework by Metal Doping
X. Yao, S. Li,* M. Tang, H. A. Khunaizi, L. Qi, B. C. Wood, and Y. Liu*. Energy & Fuels 2025, 39, 37, 18177–18188
[35] Advancements in the Modification of TiFe Alloys for Enhanced Hydrogen Storage: Strategies and Future Directions
L. Yu, R. Qu, S. Jiang, C. Hu, Y. Wang, L. Xu, S. Li, and X. Du. Renewable and Sustainable Energy Reviews 225 (2026) 116151
[34] Decoding the Mechanism of Hydrogen Desorption in Li-Mg-N-H Systems Using Metal Borohydrides
W. V. Taylor, L. E. Klebanoff, K. G. Ray, S. Li, Z. Zhuo, M-J Kim, C. Dun, A. Johnson, F. El Gabaly, J. J. Urban, J. Guo, B. C. Wood, V. Stavila*, and M. D. Allendorf*. ACS Applied Energy Materials. ACS Appl. Energy Mater. 2025, 8, 14, 10379–10391
[33] Understanding the Role of Hydroxyl Functionalization in Linear Poly(ethylenimine) for Oxidation-Resistant Direct Air Capture of CO2
A. J. Varni, L. S. Thigpen, M. F. Calegari Andrade, M. A. T. Marple, E. Hunter-Sellars, A. Maiti, S. Li,* and S. H. Pang*. Advanced Sustainable Systems 2025, 9, 2400960
[32] Detecting Reactive Products in Carbon Capture Polymers with Chemical Shift Anisotropy and Machine Learning
M. A. T. Marple,* S. Li,* E. Hunter-Sellars, and S. H. Pang. J. Phys. Chem. C 2025, 129, 5, 2701–2712 (featured as the Front Cover)
[31] Influence of Surface Chemistry on Li Nucleation Energetics on Graphene-based Surfaces
S. Li,* B. Wang, T.W. Heo, and M. Wood*. J. Chem. Phys., 162, 054703 (2025)
[30] Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine)
S. Li†, Y. Guta†, M. Calegari Andrade, E. Hunter-Sellars, A. Maiti, A. Varni, P. Tang, C. Sievers*, S. Pang*, and C. Jones*. J. Am. Chem. Soc. 2024, 146, 28201−28213 (featured as the Front Cover)
[29] A General Non-equilibrium Flamse Aerosol Route to High-entropy Nano-ceramics
S. Liu, C-W Pao, JL Chen, K. Chen, S. Li, Z. Xuan, C. Song, J. Urban, M. Swihart,* C. Dun*. Matter (2024)
[28] Nano-Enhanced Solid-State Hydrogen Storage: Balancing Discovery and Pragmatism for Future Energy Solutions
C. Dun,* X. Wang, L. Chen, S. Li, H.M. Breunig, and J.J. Urban*. Nano Research, 2024, 17(10): 8729−8753
[27] Machine Learning Demonstrates the Impact of Proton Transfer and Solvent Dynamics on CO2 Capture in Liquid Ammonia
M. F. C. Andrade,* S. Li,*,T. A. Pham, S. A. Akhade, and S. H. Pang*. Chem. Sci., 2024,15, 13173-13180
[26] Contributions of CO2, O2, and H2O to the Oxidative Stability of Solid Amine Direct Air Capture Sorbents at Intermediate Temperature
Y.A. Guta, J. Carneiro, S. Li, G. Innocenti, S. H. Pang, M. A. Sakwa-Novak, C. Sievers, and C. W. Jones*. ACS Appl. Mater. Interfaces, 2023, 15, 40, 46790–46802
[25] Enhanced Hydrogen Bonding via Epoxide-functionalization Restricts Mobility in Poly(ethylenimine) for CO2 Capture
S. Li,* M. F. C. Andrade, A. J. Varni, W. A. Braunecker, G. A. Russell-Parks, E. Hunter-Sellas, M. A. T. Marple, and S. H. Pang*. Chem. Commun., 2023,59, 10737-10740 (featured as the Front Cover)
[24] Effects of Zeolite Framework Topology on Cu(I) Oxidation and Cu(II) Reduction Kinetics of NOx Selective Catalytic Reduction with NH3
M. DeLuca, C. B. Jones, A. Goswami, R. Saxena, S. Li, S. H. Krishna, S. Prasad, A. Moini, W. F. Schneider, and R. Gounder*. Chem Catalysis, 3, 100726, September 21, 2023
[23] Nanoscale Ternary Imide/rGO Composite as Versatile H2 Storage Materials with Enhanced Kinetics
C. Dun†, S. Li†, R. D. Horton, M.D. Allendorf, B. Wood, V. Stavila,* and J. J. Urban*. Adv. Mater. Interfaces,10, 2300310 (2023)(featured as the Front Cover)
[22] Thermal Modulation of Reaction Equilibria Controls Mass Transfer in CO2-Binding Organic Liquids
T. Moore, A. J. Varni, S. H. Pang, S. A. Akhade, S. Li, D. T. Nguyen, and J. L. Stolaroff. Energy Environ. Sci., 2023,16, 484-490
[21] Interaction Energy and Isosteric Heat of Adsorption between Hydrogen and Magnesium Diboride
T. K. N. Pham,* S. Li, and J. Brown*. Phys. Chem. Chem. Phys., 2023,25, 4255-4265
[20] Probing the Origin of Varying Oxidative Stability of Ethyl- vs. Propyl-spaced Amines for Direct Air Capture
S. Li*, M. R. Cerón, H. V. Eshelman, A. J. Varni, A. Maiti, S. Akhade, and S. H. Pang*. ChemSusChem, 2023, 16, e202201908
[19] Hydrogen Storage in Incompletely Exfoliated Magnesium Diboride Multilayers
H. Gunda, K. G. Ray, L. E. Klebanoff, C. Dun, M. A. T. Marple, S. Li, P. Sharma, R. W. Friddle, J. D. Sugar, J. L. Snider, R. D. Horton, B. C. Davis, J. M. Chames, Y. Liu, J. Guo, H. E. Mason, J. J. Urban, B. C. Wood, M. D. Allendorf, K. Jasuja,* and V. Stavila*. Small, 2023, 19, 2205487
[18] Teaching an Old Reagent New Tricks: Synthesis, Unusual Reactivity, and Solution Dynamics of Borohydride Grignard Compounds
J. E. Reynolds, A. C. Acosta, S. Kang, S. Li, A. S. Lipton, M. E. Bowden, N. R. Myllenbeck, A. Schneemann, N. Leick, A. Bhandarkar, C. Reed, R. D. Horton, T. Gennett, B. C. Wood, M. D. Allendorf,* and V. Stavila*. Organometallics, 2022, 41, 20, 2823–2832 (featured as the Front Cover)
[17] Hydrogen storage in complex hydrides: past activities and new trends
E. M. M. Dematteis, M. B. Amdisen, T. Autrey, J. Barale, M. Bowden, C. E. Buckley, Y. W. Cho, S. Deledda, M Dornheim, P. E de Jongh, J. B. Grinderslev, G. Gizer, V. Gulino, B. C. Hauback, M. Heere, T. W. Heo, T. D. Humphries, T. R. Jensen, S. Kang, Y-S Lee, H-W Li, S. Li, K. T. MØller, P. Ngene, S. Orimo, M. Paskevicius, M. Polanski, S. Takagi, L. Wan, B. Wood, M. Hirscher, and M. Baricco. Progress in Energy, 4 032009
[16] Volatile Products of the Autoxidation of Poly(ethylenimine) in CO2 Sorbents
J. Racicot, S. Li, A. Clabaugh, C. Hertz, S. A. Akhade, E. W. Ping, S. H. Pang, M. A. Sakwa-Novak*. J. Phys. Chem. C, 2022, 126, 20, 8807– 8816
[15] Understanding Hydrogenation Reaction Pathways at MgB2 Edge Planes from Ab initio Molecular Dynamics
K. G. Ray*, L. E. Klebanoff, V. Stavila, S. Kang, L. F. Wan, S. Li, T. W. Heo, J. R. I. Lee, A. A. Baker, and B. C. Wood*. ACS Appl. Mater. Interfaces, 2022, 14, 18, 20430–20442
[14] Spontaneous Dynamical Disordering of Borophenes in MgB2 and Related Metal Borides
S. Li, H. Gunda, K.G. Ray, C-S. Wong, P. Xiao, R.W. Friddle, Y-S. Liu, S. Kang, J.A. Whaley, J.D. Sugar, R.D. Kolasinski, L.F. Wan, A. Baker, J. Lee, K. Jasuja, M.D. Allendorf, V. Stavila*, and B.C. Wood*. Nature Communications (2021)
[13] Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage
V. Stavila*† , S. Li†, C. Dun, M.A.T. Marple, H.E. Mason, J.L. Snider, J.E. Reynolds III, C. Spataru, X. Zhou, B. Dizdar, E.H. Majzoub, H. Schlomberg, B.V. Lotsch, J.J. Urban, B.C. Wood, and M.D Allendorf*, Angew. Chem. Int. Ed. 2021, 60, 25815–25824 (featured as the Back Cover)
[12] Reversing the Irreversible: Thermodynamic Stabilization of Lithium Aluminum Hydride Nanoconfined Within a Nitrogen-Doped Carbon Host
Y. Cho, S. Li, J. Snider, M. Marple, N. Strange, J. Sugar, F. E. Gably, A. Schneemann, S. kang, M. Kang, H. Park, J. Park, L. Wan, H. Mason, M. Allendorf, B. C. Wood*, E. S. Cho*, and V. Stavila*. ACS Nano, 2021, 15, 6, 10163–10174
[11] Effects of Brønsted Acid Site Proximity Effects on OH Infrared Spectra and Kinetics of Protolytic Propane Cracking in Chabazite Zeolites
P. M. Kester†, J. Crum†, S. Li, W. F. Schneider*, R. Gounder*. J. Catal., 2020, 395, 210-226
[10] Condition-Dependent Pd Speciation and NO adsorption in Pd/Zeolites
K. Mandal†, Y. Gu†, K. S. Westendorff, S. Li, J. A. Pihl, L. Grabow, W. S. Epling*, and C. Paolucci*. ACS Catal., 2020, 10, 21, 12801–12818
[9] Nanoscale Mg-B Via Surfactant Ball Milling of MgB2: Morphology, Composition and Improved Hydrogen Storage Properties
Y.-S. Liu, K.G. Ray, M. Jørgensen, L.E. Klebanoff,* T.M. Mattox , D.F. Cowgill, H.V. Eshelman, A.M. Sawvel, J.L. Snider, W. York, P. Wijeratne, A.L. Pham, H. Gunda, S. Li, T.W. Heo, S. Kang, T.R. Jensen, V. Stavila, and B.C. Wood. J. Phys. Chem. C, 2020, 124, 39, 21761–21771
[8] Beyond Idealized Models of Nanoscale Metal Hydrides for Hydrogen Storage
B. C. Wood*, T. W. Heo, S. Kang, L. F. Wan and S. Li. Ind. Eng. Chem. Res. 2020, 59, 13, 5786-5796
[7] Cooperation and Competition Between Organic and Inorganic Structure Directing Agents Influences the Aluminum Arrangement in CHA Zeolites
J. R. Di Iorio† , S. Li† , C. B. Jones, C. T. Nimlos, Y. Wang, E. Kunkes, V. Vattipalli, S. Prasad, A. Moini, W. F. Schneider* and R. Gounder*. J Am. Chem. Soc., 2020, 142, 10, 4807-4819
[6] Influence of the N,N,N-trimethyl-1-adamantyl Ammonium Structure Directing Agent on Al Substitution in SSZ-13 Zeolite
S. Li, R. Gounder, A. Debellis, I. B. Mueller, S. Prasad, A. Moini and W. F. Schneider*. J. Phys. Chem. C, 2019, 123, 28, 17454-17458
[5] Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine on Pd
H. Ma, S. Li, H. Wang and W. F. Schneider*. Environ. Sci. Technol., 2019, 53, 13, 7551-7563
[4] First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite
S. Li, H. Li, R. Gounder, A. Debellis, I. B. Mueller, S. Prasad, A. Moini, and W. F. Schneider*. J. Phys. Chem. C, 2018, 122, 41, 23564-23573
[3] First-Principles Analysis of Site- and Condition-Dependent Fe Speciation in SSZ-13 and Implications for Catalyst Optimization
S. Li, Y. Wang, T. Wu and, W. F. Schneider*. ACS Catal., 2018, 8, 11, pp 10119-10130
[2] Experimental and Computational Interrogation of Fast SCR Mechanism and Active Sites on H-Form SSZ-13
S. Li, Y. Zheng, F. Gao, J. Szanyi and W. F. Schneider*. ACS Catal., 2017, 7, 5087-5096
[1] Dynamic Multinuclear Sites Formed by Mobilized Copper Ions in NOx Selective Catalytic Reduction
C. Paolucci, I. Khurana, A. A. Parekh, S. Li, A. J. Shih, H. Li, J. R. Di Iorio, J. D. Albarracin-Caballero, A. Yezerets, J. T. Miller, W. N. Delgass, F. H. Ribeiro, W. F. Schneider*, and R. Gounder*. Science, 2017, 357, 898-903
Articles Submitted:
Book Chapters:
[1] Supercell models of Brønsted and Lewis Sites in Zeolites
S. Li and W. F. Schneider*. Handbook of Materials Modeling. Volume 2 Applications: Current and Emerging Materials (2019). DOI: https://doi.org/10.1007/978-3-319-50257-1_4-1
In Preparation:
[3] Bridging Quantum Accuracy and Large-Scale Simulations: Machine Learning Driven Study of Cs-RHO Zeolites
K-L Wu, S. K. Ethirajan, S. Li,* and A. Kulkarni*
[2] Positive Activation Effect: V Promotes the Formation of the Ti4Fe2O Phase on the Surface of TiFe Alloy
L. Yu, S. Jiang, C. Hu, Y. Wang, L. Xu, S. Li, and X. Du*
[1] Inter-cage Hopping Kinetics of Water-solvated Cu(II) in SSZ-13 Zeolites
S. Li*