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
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 ⺠Article ⺠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., 2023, (Accepted/In press) In: Energy and Environmental Materials.Research output: Contribution to journal ⺠Article ⺠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 ⺠Article ⺠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 ⺠Article ⺠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 ⺠Article ⺠peer-review
First-principles insights into sulfur oxides (SO2 and SO3) adsorption and dissociation on layered iron sulfide (FeS) catalyst
Shehu, M., Oladipo, T. T., Baffa, F. U., Abdullahi, T., Ugwu, C. K., Tanimu, A. M., Adegboyega, J., Korir, G. K., Odoguje, I. A. & Dzade, N. Y., Mar 2023, In: Materials Today Communications. 34, 105452.Research output: Contribution to journal ⺠Article ⺠peer-review
Lead-Free Solid State Mechanochemical Synthesis of Cs2NaBi1-xFexCl6 Double Perovskite: Reduces Band Gap and Enhances Optical Properties
Udavant, R., Thawarkar, S., Rondiya, S., Shelke, A., Aher, R., Ajithkumar, T. G., Cross, R. W., Dzade, N. Y. & Jadkar, S., Mar 27 2023, In: Inorganic chemistry. 62, 12, p. 4861-4871 11 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Synergy between nitrogen, phosphorus co-doped carbon quantum dots and ZnO nanorods for enhanced hydrogen production
Yashwanth, H. J., Rondiya, S. R., Eya, H. I., Dzade, N. Z., Phase, D. M., Dhole, S. D. & Hareesh, K., Mar 15 2023, In: Journal of Alloys and Compounds. 937, 168397.Research output: Contribution to journal ⺠Article ⺠peer-review
Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4âSpiked ZnS Nanostructures
Amakali, T., ŽivkoviÄ, A., Warwick, M. E. A., Jones, D. R., Dunnill, C. W., Daniel, L. S., Uahengo, V., Mitchell, C. E., Dzade, N. Y. & de Leeuw, N. H., Apr 14 2022, In: Frontiers in Chemistry. 10, 835832.Research output: Contribution to journal ⺠Article ⺠peer-review
A Potential Peanut Shell Feedstock Pyrolyzed Biochar and Iron-Modified Peanut Shell Biochars for Heavy Metal Fixation in Acid Mine Drainage
Bacirhonde, P. M., Dzade, N. Y., Eya, H. I., Kim, C. S. & Park, C. H., Nov 17 2022, In: ACS Earth and Space Chemistry. 6, 11, p. 2651-2665 15 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Reduction of Transition-Metal Columbite-Tantalite as a Highly Efficient Electrocatalyst for Water Splitting
Bacirhonde, P. M., Dzade, N. Y., Chalony, C., Park, J., Jeong, E. S., Afranie, E. O., Lee, S., Kim, C. S., Kim, D. H. & Park, C. H., Apr 6 2022, In: ACS Applied Materials and Interfaces. 14, 13, p. 15090-15102 13 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Adsorption of Polycyclic Aromatic Hydrocarbons and C60onto Forsterite: C-H Bond Activation by the Schottky Vacancy
Campisi, D., Lamberts, T., Dzade, N. Y., Martinazzo, R., Ten Kate, I. L. & Tielens, A. G. G. M., Aug 18 2022, In: ACS Earth and Space Chemistry. 6, 8, p. 2009-2023 15 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Rationally designed NiS2-MnS/MoS2 hybridized 3D hollow N-Gr microsphere framework-modified celgard separator for highly efficient Li-S batteries
Doan, T. L. L., Nguyen, D. C., Amaral, R., Dzade, N. Y., Kim, C. S. & Park, C. H., Dec 15 2022, In: Applied Catalysis B: Environmental. 319, 121934.Research output: Contribution to journal ⺠Article ⺠peer-review
First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications
FarkaÅ¡, B., ŽivkoviÄ, A., Uahengo, V., Dzade, N. Y. & de Leeuw, N. H., Feb 28 2022, In: ACS Applied Energy Materials. 5, 2, p. 2318-2328 11 p.Research output: Contribution to journal ⺠Article ⺠peer-review
Zinc Oxide Graphene Oxide Nanocomposites: Synthesis, Characterization and T heir Optical Properties
Kachere, A. R., Kakade, P. M., Kanwade, A. R., Dani, P., Mandlik, N. T., Rondiya, S. R., Dzade, N. Y., Jadkar, S. R. & Bhosale, S. V., Jun 2022, In: ES Materials and Manufacturing. 16, p. 19-29 11 p.Research output: Contribution to journal ⺠Article ⺠peer-review