Dr. Dzade has extensive experience in the fields of surface science, catalysis, and computational materials chemistry. His research activities are focused on employing the state-of-the-art computer simulations and modeling techniques based on the Density Functional Theory (DFT) to (a) Design and predict new materials with tailored and improved functionalities, (b) Describe interface phenomena including adsorption, surface chemical reactions, and heterogeneous catalysis, and (c) Obtain information about the atomic structure and electronic states that may be hard to access experimentally. Recently, his research activities are focused on computer-aided design of iron-sulfide nanocatalysts for the solar-driven conversion of CO2 to fuels.
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Projects
Recent Publications
Cu2O/1T−MoS2 Mott–Schottky heterojunction hybridized porous electrospun carbon fibers as multifunctional separator coating for Li-S batteries
Doan, T. L. L., Lee, J. H., Kim, T. H., Nguyen, D. C., Dzade, N. Y. & Park, C. H., Feb 2026, In: Journal of Colloid And Interface Science. 703, 139128.Research output: Contribution to journal › Article › peer-review
Zirconium- and hafnium-based chalcogenide perovskites: From materials to devices and applications
Zalrhi, H., Daim, S., Makha, M., Dzade, N. Y., Outzourhit, A., Abd-lefdil, M. & Atourki, L., Mar 2026, In: Journal of Energy Chemistry. 114, p. 448-472 25 p.Research output: Contribution to journal › Review article › peer-review
Indentation Size Effects and the Mechanical Properties of Barite Rocks
Adamu, H. A., Afolayan, D. O., Ogunmodimu, O. S. O., Asumadu, T. K., Olajuyi, S. I., Dzade, N. Y. & Soboyejo, W. O., Nov 2025, In: Minerals. 15, 11, 1226.Research output: Contribution to journal › Article › peer-review
DFT insights into the optoelectronic, valence band photoemission spectra, and interface band alignment properties of Zn3P2 solar absorber
Adul, J. A., Eya, H. I., Mishra, N. & Dzade, N. Y., Dec 2025, In: Materials Today Communications. 49, 114275.Research output: Contribution to journal › Article › peer-review
Understanding the Metal-Center Mediated Adsorption and Redox Mechanisms in a FeMn(NbTa)2O6 Columbite Material for Anion Exchange Membrane Water Electrolyzers
Bacirhonde, P. M., Shrestha, D., Kang, K., Hia, E. M., Komalla, N., Dzade, N. Y., Buldu-Akturk, M., Browne, M. P., Poudel, M. B., Yoo, D. J., Jeong, E. S., Mohamed, A. Y., Han, B. G., Cho, D. Y., Curnan, M. T., Gu, G. H., Han, J. W. & Park, C. H., Jun 24 2025, In: Advanced Energy Materials. 15, 24, 2404479.Research output: Contribution to journal › Article › peer-review
Bandgap engineering of SrZrS3 chalcogenide perovskite via substitutional doping for photovoltaic applications: a first-principles DFT study
Eya, H. I., Patterson, R. & Dzade, N. Y., Nov 19 2025, In: Physical chemistry chemical physics : PCCP. 27, 45, p. 24195-24210 16 p.Research output: Contribution to journal › Article › peer-review
Integrated Experimental and Density Functional Theory Study of SnS/SnSe Heterojunction Nanostructures: Synthesis, Band Alignment, and Electronic Structure Insights
Nasane, M. P., Rahane, G. K., Rahane, S. N., Jathar, S. B., Jadkar, S. R., Jadhav, Y. A., Deepak, K. & Dzade, N. Y., Oct 14 2025, In: Langmuir. 41, 40, p. 27143-27153 11 p.Research output: Contribution to journal › Article › peer-review
Exploring Cs2AgInxBi1−xCl6 double perovskites for optoelectronics: insights from theoretical and photophysical approaches
Rahane, S. N., Rahane, G. K., Jadhav, Y., Nasane, M. P., Eya, H. I., Kalleshappa, D., Hareesh, K., Pawar, J., Jadkar, S. R. & Dzade, N. Y., Oct 2 2025, In: Physical Chemistry Chemical Physics. 27, 38, p. 20885-20900 16 p.Research output: Contribution to journal › Article › peer-review
DFT insights into the adsorption mechanisms of lithium polysulfides on Ni2P (0001) surface for lithium–sulfur batteries
Amaral, R. & Dzade, N. Y., Jun 30 2024, In: Applied Surface Science. 659, 159847.Research output: Contribution to journal › Article › peer-review
Mechanistic insights into the adsorption and dissociation of nitrogen oxides on nickel phosphide (Ni2P) catalysts
Amaral, R. & Dzade, N. Y., Mar 2024, In: Materials Today Communications. 38, 107824.Research output: Contribution to journal › Article › peer-review
Unraveling the origin of the high photocatalytic properties of earth-abundant TiO2/FeS2 heterojunctions: insights from first-principles density functional theory
Awe, O. F., Eya, H. I., Amaral, R., Komalla, N., Nbelayim, P. & Dzade, N. Y., Mar 29 2024, In: Physical Chemistry Chemical Physics. 26, 16, p. 12869-12879 11 p.Research output: Contribution to journal › Article › peer-review
Synthesis and Interface Engineering in Heterojunctions of Tin-Selenide-Based Nanostructures for Photoelectrochemical Water Splitting
Barma, S. V., Jathar, S. B., Huang, Y. T., Jadhav, Y. A., Rahane, G. K., Rokade, A. V., Nasane, M. P., Rahane, S. N., Cross, R. W., Suryawanshi, M. P., Jo, S. B., Hoye, R. L. Z., Jadkar, S. R., Dzade, N. Y. & Rondiya, S. R., Jan 26 2024, In: ACS Applied Nano Materials. 7, 2, p. 1986-1999 14 p.Research output: Contribution to journal › Article › peer-review
Charge Transfer Modulation in the α-CsPbI3/WS2 Heterojunction via Band-Tailoring with Elemental Ni Doping
Bhatt, H., Saha, R., Goswami, T., Sangeetha, C. K., Justice Babu, K., Kaur, G., Shukla, A., Patel, M. S., Rondiya, S. R., Dzade, N. Y. & Ghosh, H. N., Dec 18 2024, In: ACS Photonics. 11, 12, p. 5367-5379 13 p.Research output: Contribution to journal › Article › peer-review
Optimizing flotation separation of fluorapatite from Florida waste clay using a multiscale approach
Eskanlou, A., Arnold, B. J., Foucaud, Y., Badawi, M. & Dzade, N. Y., Jul 30 2024, In: Applied Surface Science. 662, 160067.Research output: Contribution to journal › Article › peer-review
First-Principles Investigation of Oxygen and Water Adsorption on (010), (100), and (111) Surfaces of BaZrS3 Chalcogenide Perovskite
Eya, H. I. & Dzade, N. Y., Oct 31 2024, In: Journal of Physical Chemistry C. 128, 43, p. 18409-18421 13 p.Research output: Contribution to journal › Article › peer-review