Research Summary
My group develops and applies first-principles and multiscale models to study materials for energy applications. Our primary focus is on electrochemical and photochemical systems, such as fuel cells, supercapacitors, dye-sensitized devices, and solar fuel generators. Our core expertise is in understanding charge-transfer reactions and photoexcitations at electrochemical and photochemical interfaces. Our ultimate goal is to accelerate materials discovery for more efficient energy conversion and storage.
In the News
Research Keywords
These keywords and phrases come from the publications and other research output of this person. See other researchers related to these topics by clicking on any keyword.
Projects
Recent Publications
Perspectives and progress on wurtzite ferroelectrics: Synthesis, characterization, theory, and device applications
Casamento, J., Baksa, S. M., Behrendt, D., Calderon, S., Goodling, D., Hayden, J., He, F., Jacques, L., Lee, S. H., Smith, W., Suceava, A., Tran, Q., Zheng, X., Zu, R., Beechem, T., Dabo, I., Dickey, E. C., Esteves, G., Gopalan, V., Henry, M. D., & 9 others, Feb 19 2024, In: Applied Physics Letters. 124, 8, 080501.Research output: Contribution to journal › Short survey › peer-review
Can domain knowledge benefit machine learning for concrete property prediction?
Li, Z., Pei, T., Ying, W., Srubar, W. V., Zhang, R., Yoon, J., Ye, H., Dabo, I. & Radlińska, A., Mar 2024, In: Journal of the American Ceramic Society. 107, 3, p. 1582-1602 21 p.Research output: Contribution to journal › Article › peer-review
Thermal rectification in thin film metalattice structures: A computational study
Eichfeld, D. A., Chen, W., Dabo, I., Foley, B. M. & Ramos-Alvarado, B., Mar 21 2023, In: Journal of Applied Physics. 133, 11, 115101.Research output: Contribution to journal › Article › peer-review
Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics
Holoviak, S., Dabo, I. & Sinnott, S., 2023, (Accepted/In press) In: Journal of Physical Chemistry A.Research output: Contribution to journal › Article › peer-review
Band Gap Narrowing in a High-Entropy Spinel Oxide Semiconductor for Enhanced Oxygen Evolution Catalysis
Katzbaer, R. R., dos Santos Vieira, F. M., Dabo, I., Mao, Z. & Schaak, R. E., Mar 29 2023, In: Journal of the American Chemical Society. 145, 12, p. 6753-6761 9 p.Research output: Contribution to journal › Article › peer-review
High-entropy oxides: Harnessing crystalline disorder for emergent functionality
Kotsonis, G. N., Almishal, S. S. I., Marques dos Santos Vieira, F., Crespi, V. H., Dabo, I., Rost, C. M. & Maria, J. P., Oct 2023, In: Journal of the American Ceramic Society. 106, 10, p. 5587-5611 25 p.Research output: Contribution to journal › Article › peer-review
koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
Linscott, E. B., Colonna, N., De Gennaro, R., Nguyen, N. L., Borghi, G., Ferretti, A., Dabo, I. & Marzari, N., Oct 24 2023, In: Journal of Chemical Theory and Computation. 19, 20, p. 7097-7111 15 p.Research output: Contribution to journal › Article › peer-review
Chemical Insights into the Formation of Metastable Zinc Cobalt Sulfide Solid-Solution Nanoparticles through Simultaneous Multi-Cation Exchange
McCormick, C. R., Baksa, S. M., Veglak, J. M., Dabo, I. & Schaak, R. E., Jul 25 2023, In: Chemistry of Materials. 35, 14, p. 5433-5446 14 p.Research output: Contribution to journal › Article › peer-review
Direct Laser Writing of Multimetal Bifunctional Catalysts for Overall Water Splitting
McGee, S., Fest, A., Chandler, C., Nova, N. N., Lei, Y., Goff, J., Sinnott, S. B., Dabo, I., Terrones, M. & Zarzar, L. D., Apr 10 2023, In: ACS Applied Energy Materials. 6, 7, p. 3756-3768 13 p.Research output: Contribution to journal › Article › peer-review
Atomic-scale polarization switching in wurtzite ferroelectrics
Sebastian Calderon, V., Hayden, J., Baksa, S. M., Tzou, W., Trolier-McKinstry, S., Dabo, I., Maria, J. P. & Dickey, E. C., Jun 9 2023, In: Science. 380, 6649, p. 1034-1038 5 p.Research output: Contribution to journal › Article › peer-review
Atomic-scale modeling of the dissolution of oxidized platinum nanoparticles in an explicit water environment
Slapikas, R. E., Dabo, I. & Sinnott, S. B., Mar 13 2023, In: Journal of Materials Chemistry A. 11, 13, p. 7043-7052 10 p.Research output: Contribution to journal › Article › peer-review
Enhancement of second-order optical nonlinearities and nanoscale periodic domain patterning in ferroelectric boron-substituted aluminum nitride thin films
Suceava, A., Hayden, J., Kelley, K. P., Xiong, Y., Fazlioglu-Yalcin, B., Dabo, I., Trolier-McKinstry, S., Maria, J. P. & Gopalan, V., Jun 1 2023, In: Optical Materials Express. 13, 6, p. 1522-1534 13 p.Research output: Contribution to journal › Article › peer-review
Transition Metal Dichalcogenides as Effective Catalysts for High-Rate Lithium-Sulfur Batteries
Theibault, M. J., Chandler, C., Dabo, I. & Abruña, H. D., Mar 17 2023, In: ACS Catalysis. 13, 6, p. 3684-3691 8 p.Research output: Contribution to journal › Article › peer-review
Strong electron-phonon coupling driven pseudogap modulation and density-wave fluctuations in a correlated polar metal
Wang, H., Xiong, Y., Padma, H., Wang, Y., Wang, Z., Claes, R., Brunin, G., Min, L., Zu, R., Wetherington, M. T., Wang, Y., Mao, Z., Hautier, G., Chen, L. Q., Dabo, I. & Gopalan, V., Dec 2023, In: Nature communications. 14, 1, 5769.Research output: Contribution to journal › Article › peer-review
Thermodynamic and electron transport properties of Ca3Ru2 O7 from first-principles phonon calculations and Boltzmann transport theory
Wang, Y., Xiong, Y., Yang, T., Yuan, Y., Shang, S. L., Liu, Z. K., Gopalan, V., Dabo, I. & Chen, L. Q., Jan 15 2023, In: Physical Review B. 107, 3, 035118.Research output: Contribution to journal › Article › peer-review