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
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Projects
Recent Publications
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
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
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
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
Understanding the Photoelectrochemical Properties of Theoretically Predicted Water-Splitting Catalysts for Effective Materials Discovery
Katzbaer, R. R., Theibault, M. J., Kirchner-Hall, N. E., Mao, Z., Dabo, I., Abruña, H. D. & Schaak, R. E., Dec 8 2022, In: Advanced Energy Materials. 12, 46, 2201869.Research output: Contribution to journal › Article › peer-review
Machine learning in concrete science: applications, challenges, and best practices
Li, Z., Yoon, J., Zhang, R., Rajabipour, F., Srubar, W. V., Dabo, I. & Radlińska, A., Dec 2022, In: npj Computational Materials. 8, 1, 127.Research output: Contribution to journal › Review article › peer-review
Surface reconstruction of oxidized platinum nanoparticles using classical molecular dynamics simulations
Slapikas, R., Dabo, I. & Sinnott, S. B., Jun 15 2022, In: Computational Materials Science. 209, 111364.Research output: Contribution to journal › Article › peer-review
Erratum: Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen (Energy Environ. Sci. (2021) 14 (2335–2348) DOI: 10.1039/D0EE02984J)
Xiong, Y., Campbell, Q. T., Fanghanel, J., Badding, C. K., Wang, H., Kirchner-Hall, N. E., Theibault, M. J., Timrov, I., Mondschein, J. S., Seth, K., Katz, R., Villarino, A. M., Pamuk, B., Penrod, M. E., Khan, M. M., Rivera, T., Smith, N. C., Quintana, X., Orbe, P., Fennie, C. J., & 8 others, Mar 17 2022, In: Energy and Environmental Science. 15, 4, p. 1695 1 p.Research output: Contribution to journal › Comment/debate › peer-review
A promising Zn-Ti layered double hydroxide/Fe-bearing montmorillonite composite as an efficient photocatalyst for Cr(VI) reduction: Insight into the role of Fe impurity in montmorillonite
Chuaicham, C., Xiong, Y., Sekar, K., Chen, W., Zhang, L., Ohtani, B., Dabo, I. & Sasaki, K., Apr 30 2021, In: Applied Surface Science. 546, 148835.Research output: Contribution to journal › Article › peer-review