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.
In the News
Recent Publications
Vanadium telluride nanoparticles on MWCNTs prepared by successive ionic layer adsorption and reaction for solid-state supercapacitor
Pandit, B., Rondiya, S. R., Cross, R. W., Dzade, N. Y. & Sankapal, B. R., Feb 1 2022, In: Chemical Engineering Journal. 429, 132505.Research output: Contribution to journal › Article › peer-review
Solution-processed Cd-substituted CZTS nanocrystals for sensitized liquid junction solar cells
Rondiya, S. R., Jadhav, Y. A., Živković, A., Jathar, S. B., Rahane, G. K., Cross, R. W., Rokade, A. V., Devan, R. S., Kolekar, S., Hoye, R. L. Z., Ghosh, H. N., de Leeuw, N. H., Jadkar, S. R. & Dzade, N. Y., Jan 15 2022, In: Journal of Alloys and Compounds. 890, 161575.Research output: Contribution to journal › Article › peer-review
Experimental and computational studies of sonochemical assisted anchoring of carbon quantum dots on reduced graphene oxide sheets towards the photocatalytic activity
Ashritha, M. G., Rondiya, S. R., Cross, R. W., Dzade, N. Y., Dhole, S. D., Hareesh, K. & Sunitha, D. V., Apr 15 2021, In: Applied Surface Science. 545, 148962.Research output: Contribution to journal › Article › peer-review
Investigations of the structural, optoelectronic and band alignment properties of Cu2ZnSnS4 prepared by hot-injection method towards low-cost photovoltaic applications
Bade, B. R., Rondiya, S. R., Jadhav, Y. A., Kamble, M. M., Barma, S. V., Jathar, S. B., Nasane, M. P., Jadkar, S. R., Funde, A. M. & Dzade, N. Y., Feb 15 2021, In: Journal of Alloys and Compounds. 854, 157093.Research output: Contribution to journal › Article › peer-review
H-FER-catalyzed conversion of methanol to ethanol and dimethyl ether: A first-principles DFT study
Botchway, C. H., Tia, R., Adei, E., Dzade, N. Y. & de Leeuw, N. H., 2021, In: South African Journal of Chemistry. 74, p. 30-35 6 p.Research output: Contribution to journal › Article › peer-review
Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method
Campisi, D., Lamberts, T., Dzade, N. Y., Martinazzo, R., Ten Kate, I. L. & Tielens, A. G. G. M., Apr 8 2021, In: Journal of Physical Chemistry A. 125, 13, p. 2770-2781 12 p.Research output: Contribution to journal › Article › peer-review
Indium-doped ZnOas efficient photosensitive material for sunlight driven hydrogen generation and DSSC applications: integrated experimental and computational approach
Chauhan, R., Shinde, M., Sethi, Y., Waghadkar, Y., Rondiya, S. R., Dzade, N. Y., Gosavi, S. & Muddassir, M., Sep 2021, In: Journal of Solid State Electrochemistry. 25, 8-9, p. 2279-2292 14 p.Research output: Contribution to journal › Article › peer-review
Hierarchically interconnected ZnO nanowires for low-temperature-operated reducing gas sensors: Experimental and DFT studies
Chikate, P. R., Sharma, A., Rondiya, S. R., Cross, R. W., Dzade, N. Y., Shirage, P. M. & Devan, R. S., Jan 21 2021, In: New Journal of Chemistry. 45, 3, p. 1404-1414 11 p.Research output: Contribution to journal › Article › peer-review
First-principles DFT insights into the adsorption of hydrazine on bimetallic β1-NiZn catalyst: Implications for direct hydrazine fuel cells
Cross, R. W., Rondiya, S. R. & Dzade, N. Y., Jan 15 2021, In: Applied Surface Science. 536, 147648.Research output: Contribution to journal › Article › peer-review
Theoretical insights into the hydrogen evolution reaction on the ni3n electrocatalyst
Cross, R. W., Rondiya, S. R. & Dzade, N. Y., Jun 2021, In: Catalysts. 11, 6, 716.Research output: Contribution to journal › Article › peer-review