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
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
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
Advanced Mott-Schottky heterojunction of semi-conductive MoS2 nanoparticles/metallic CoS2 nanotubes as an efficient multifunctional catalyst for urea-water electrolysis
Luyen Doan, T. L., Nguyen, D. C., Kang, K., Ponnusamy, A., Eya, H. I., Dzade, N. Y., Kim, C. S. & Park, C. H., Mar 2024, In: Applied Catalysis B: Environmental. 342, 123295.Research output: Contribution to journal › Article › peer-review
Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte
Offia-Kalu, N. E., Nwanonenyi, S. C., Abdulhakeem, B., Dzade, N. Y. & Onwalu, P. A., Mar 2024, In: Journal of Molecular Graphics and Modelling. 127, 108667.Research output: Contribution to journal › Article › peer-review
Bilayered graded phase homojunction FA0.15MA0.85PbI3-based organic-inorganic hybrid perovskite solar cells crossing 22 % efficiency
Patil, J. V., Mali, S. S., Rondiya, S. R., Dzade, N. Y. & Hong, C. K., Mar 2024, In: Progress in Solid State Chemistry. 73, 100437.Research output: Contribution to journal › Article › peer-review
Fabrication of ZnO Scaffolded CdS Nanostructured Photoanodes with Enhanced Photoelectrochemical Water Splitting Activity under Visible Light
Rokade, A., Rahane, G. K., Živković, A., Rahane, S. N., Tarkas, H. S., Hareesh, K., de Leeuw, N. H., Sartale, S. D., Dzade, N. Y., Jadkar, S. R. & Rondiya, S. R., Apr 2 2024, In: Langmuir. 40, 13, p. 6884-6897 14 p.Research output: Contribution to journal › Article › peer-review
Ruthenium Engineered A2B2O6-Hybrid Columbite Ferrite for Bifunctional pH-Universal Water Splitting
Bacirhonde, P. M., Mohamed, A. Y., Han, B., Cho, D. Y., Devendra, S., Choi, J. W., Lim, C. R., Afranie, E. O., Baik, K. H., Kang, K., Lee, S., Jeong, E. S., Komalla, N., Dzade, N. Y., Park, C. H. & Kim, C. S., Jun 16 2023, In: Advanced Energy Materials. 13, 23, 2300174.Research output: Contribution to journal › Article › peer-review
Atomic Dispersion of Rh on Interconnected Mo2C Nanosheet Network Intimately Embedded in 3D NixMoOy Nanorod Arrays for pH-Universal Hydrogen Evolution
Doan, T. L. L., Nguyen, D. C., Bacirhonde, P. M., Yasin, A. S., Rezk, A. I., Dzade, N. Y., Kim, C. S. & Park, C. H., Sep 2023, In: Energy and Environmental Materials. 6, 5, e12407.Research output: Contribution to journal › Article › peer-review
Density Functional Theory Insights into the Structural, Electronic, Optical, Surface, and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics
Eya, H. I. & Dzade, N. Y., Jun 12 2023, In: ACS Applied Energy Materials. 6, 11, p. 5729-5738 10 p.Research output: Contribution to journal › Article › peer-review
Hierarchical 2D MnO2@1D mesoporous NiTiO3 core-shell hybrid structures for high-performance supercapattery electrodes: Theoretical and experimental investigations
Kitchamsetti, N., Samtham, M., Singh, D., Choudhary, E., Rondiya, S. R., Ma, Y. R., Cross, R. W., Dzade, N. Y. & Devan, R. S., May 1 2023, In: Journal of Electroanalytical Chemistry. 936, 117359.Research output: Contribution to journal › Article › peer-review
Phase-heterojunction all-inorganic perovskite solar cells surpassing 21.5% efficiency
Mali, S. S., Patil, J. V., Shao, J. Y., Zhong, Y. W., Rondiya, S. R., Dzade, N. Y. & Hong, C. K., Sep 2023, In: Nature Energy. 8, 9, p. 989-1001 13 p.Research output: Contribution to journal › Article › peer-review
Regulated electrochemical performance of manganese oxide cathode for potassium-ion batteries: A combined experimental and first-principles density functional theory (DFT) investigation
Pandit, B., Rondiya, S. R., Shaikh, S. F., Ubaidullah, M., Amaral, R., Dzade, N. Y., Goda, E. S., ul Hassan Sarwar Rana, A., Singh Gill, H. & Ahmad, T., Mar 2023, In: Journal of Colloid And Interface Science. 633, p. 886-896 11 p.Research output: Contribution to journal › Article › peer-review
Interfacial band offset engineering with barium-doping towards enhanced performance of all inorganic CsPbI2Br perovskite solar cells
Rondiya, S. R., Mali, S. S., Roy, A., Inwati, G. K., Rahane, G. K., Jadhav, Y. A., Suresh, S., Debnath, T., Hong, C. K. & Dzade, N. Y., Aug 23 2023, In: Physical Chemistry Chemical Physics. 25, 42, p. 29050-29060 11 p.Research output: Contribution to journal › Article › peer-review
The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach
Sejie, F. P., Oyetunji, O. A., Darkwa, J., Beas, I. N., Makhubela, B. C. E., Dzade, N. Y. & de Leeuw, N. H., Jan 2023, In: Molecules. 28, 2, 659.Research output: Contribution to journal › Article › peer-review