My research involves applying an integrative in silico approach, including first-principles calculations and atomistic-based simulations to gain a fundamental understanding of the interfacial region in multi-valent battery technologies, multi-functional materials for energy, catalysis, and sustainability applications.
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Recent Publications
Species Distribution During Solid Electrolyte Interphase Formation on Lithium Using MD/DFT-Parameterized Kinetic Monte Carlo Simulations
Gerasimov, M., Soto, F. A., Wagner, J., Baakes, F., Guo, N., Ospina-Acevedo, F., Röder, F., Balbuena, P. B. & Krewer, U., Mar 16 2023, In: Journal of Physical Chemistry C. 127, 10, p. 4872-4886 15 p.Research output: Contribution to journal › Article › peer-review
Thermal Stability of Metal-Organic Frameworks (MOFs): Concept, Determination, and Model Prediction Using Computational Chemistry and Machine Learning
Escobar-Hernandez, H. U., Pérez, L. M., Hu, P., Soto, F. A., Papadaki, M. I., Zhou, H. C. & Wang, Q., May 4 2022, In: Industrial and Engineering Chemistry Research. 61, 17, p. 5853-5862 10 p.Research output: Contribution to journal › Article › peer-review
Emulating synaptic behavior in surface-functionalized MoS2 through modulation of interfacial charge transfer via external stimuli
Soto, F. A., Balbuena, P. B., Banerjee, S. & Fang, L., Sep 23 2022, In: Physical Chemistry Chemical Physics. 24, 39, p. 24116-24122 7 p.Research output: Contribution to journal › Article › peer-review
Highly Reversible Aqueous Zinc Batteries enabled by Zincophilic–Zincophobic Interfacial Layers and Interrupted Hydrogen-Bond Electrolytes
Cao, L., Li, D., Soto, F. A., Ponce, V., Zhang, B., Ma, L., Deng, T., Seminario, J. M., Hu, E., Yang, X. Q., Balbuena, P. B. & Wang, C., Aug 16 2021, In: Angewandte Chemie - International Edition. 60, 34, p. 18845-18851 7 p.Research output: Contribution to journal › Article › peer-review
The passivity of lithium electrodes in liquid electrolytes for secondary batteries
He, X., Bresser, D., Passerini, S., Baakes, F., Krewer, U., Lopez, J., Mallia, C. T., Shao-Horn, Y., Cekic-Laskovic, I., Wiemers-Meyer, S., Soto, F. A., Ponce, V., Seminario, J. M., Balbuena, P. B., Jia, H., Xu, W., Xu, Y., Wang, C., Horstmann, B. & Amine, R. & 6 others, , Nov 2021, In: Nature Reviews Materials. 6, 11, p. 1036-1052 17 p.Research output: Contribution to journal › Review article › peer-review
Enhancing Hydrogen Evolution Activity of Monolayer Molybdenum Disulfide via a Molecular Proton Mediator
Liu, X., Li, B., Soto, F. A., Li, X., Unocic, R. R., Balbuena, P. B., Harutyunyan, A. R., Hone, J. & Esposito, D. V., Oct 1 2021, In: ACS Catalysis. 11, 19, p. 12159-12169 11 p.Research output: Contribution to journal › Article › peer-review
Large areal capacity and dendrite-free anodes with long lifetime enabled by distributed lithium plating with mossy manganese oxides
Tan, J., Soto, F. A., Noh, J., Wu, P., Yadav, D. R., Xie, K., Balbuena, P. B. & Yu, C., Apr 14 2021, In: Journal of Materials Chemistry A. 9, 14, p. 9291-9300 10 p.Research output: Contribution to journal › Article › peer-review
Anti-Oxygen Leaking LiCoO2
Sharifi-Asl, S., Soto, F. A., Foroozan, T., Asadi, M., Yuan, Y., Deivanayagam, R., Rojaee, R., Song, B., Bi, X., Amine, K., Lu, J., Salehi-khojin, A., Balbuena, P. B. & Shahbazian-Yassar, R., Jun 6 2019, In: Advanced Functional Materials. 29, 23, 1901110.Research output: Contribution to journal › Article › peer-review
Atomistic Simulations of the Reactivity of Acanthite Facets toward Cyanidation
Soto, F. A., Bernaola-Flores, R., Rodriguez-Reyes, J. C. F., Balbuena, P. B. & Tarazona-Vasquez, F., May 9 2019, In: Journal of Physical Chemistry C. 123, 18, p. 11888-11898 11 p.Research output: Contribution to journal › Article › peer-review
Localized high concentration electrolyte behavior near a lithium-metal anode surface
Zheng, Y., Soto, F. A., Ponce, V., Seminario, J. M., Cao, X., Zhang, J. G. & Balbuena, P. B., 2019, In: Journal of Materials Chemistry A. 7, 43, p. 25047-25055 9 p.Research output: Contribution to journal › Article › peer-review
Synergistic Effect of Graphene Oxide for Impeding the Dendritic Plating of Li
Foroozan, T., Soto, F. A., Yurkiv, V., Sharifi-Asl, S., Deivanayagam, R., Huang, Z., Rojaee, R., Mashayek, F., Balbuena, P. B. & Shahbazian-Yassar, R., Apr 11 2018, In: Advanced Functional Materials. 28, 15, 1705917.Research output: Contribution to journal › Article › peer-review
Fluoroethylene Carbonate as a Directing Agent in Amorphous Silicon Anodes: Electrolyte Interface Structure Probed by Sum Frequency Vibrational Spectroscopy and Ab Initio Molecular Dynamics
Horowitz, Y., Han, H. L., Soto, F. A., Ralston, W. T., Balbuena, P. B. & Somorjai, G. A., Feb 14 2018, In: Nano letters. 18, 2, p. 1145-1151 7 p.Research output: Contribution to journal › Article › peer-review
Unveiling the First Nucleation and Growth Steps of Inorganic Solid Electrolyte Interphase Components
Marzouk, A., Ponce, V., Benitez, L., Soto, F. A., Hankins, K., Seminario, J. M., Balbuena, P. B. & El-Mellouhi, F., Nov 15 2018, In: Journal of Physical Chemistry C. 122, 45, p. 25858-25868 11 p.Research output: Contribution to journal › Article › peer-review
Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations
Soto, F. A., Marzouk, A., El-Mellouhi, F. & Balbuena, P. B., May 22 2018, In: Chemistry of Materials. 30, 10, p. 3315-3322 8 p.Research output: Contribution to journal › Article › peer-review
Lithium-Pretreated Hard Carbon as High-Performance Sodium-Ion Battery Anodes
Xiao, B., Soto, F. A., Gu, M., Han, K. S., Song, J., Wang, H., Engelhard, M. H., Murugesan, V., Mueller, K. T., Reed, D., Sprenkle, V. L., Balbuena, P. B. & Li, X., Aug 27 2018, In: Advanced Energy Materials. 8, 24, 1801441.Research output: Contribution to journal › Article › peer-review