Nelson Y. Dzade | Penn State Department of Energy and Mineral Engineering

About:

Nelson Y. Dzade is a passionate educator and an interdisciplinary research scientist. He joined the John and Willie Leone Family Department of Energy and Mineral Engineering in 2021 as an assistant professor and also holds affiliate positions with Penn State EMS Energy Institute (EI); Institutes of Energy and the Environment (IEE); Institute for Computational and Data Sciences (ICDS) and the Alliance for Education, Science, Engineering and Design with Africa (AESEDA).

Prior to joining Penn State, Dzade was UK’s Engineering and Physical Sciences Research Council (EPSRC) Innovation Research Fellow and Independent Group Leader at the School of Chemistry, Cardiff University. Before that, he was a postdoctoral researcher at the Department of Earth Sciences, Utrecht University (The Netherlands).

Dzade is a strong advocate for the advancement of Science, Technology, Engineering, and Mathematics (STEM) in Africa. He is particularly passionate about strengthening research and training capacity in sub-Saharan African Institutions of Higher Education. He has been involved in several collaborative research and training initiatives across Universities in Africa, including the Kwame Nkrumah University of Science and Technology (KNUST), Ghana, the University of Botswana (UB), the University of Namibia (UNAM), the University of Limpopo, South Africa, and the African University of Science and Technology, Nigeria, where he currently serves also as a Visiting Professor. Dr. Dzade actively mentors, inspires, and encourages young people (especially underrepresented minorities) to be lifelong learners (i.e., to always have a growth mindset and an innate curiosity about the world, where they constantly push themselves to acquire new skills and capabilities and discover more by way of new challenges, ideas, and experiences). He has also launched Africa Network of Computational Materials Scholars (AFRINETCOMS) platform, bringing together computational materials scholars across Africa and the world at large with the goal of building capacity, knowledge sharing, training and support, coaching, and mentoring. He is also a strong advocate for gender, ethnic, and social diversity in the sciences, as well as for policies that invest in renewable energy, champion green efficient manufacturing (circular economy), and uphold strong environmental protections.

Research Projects

Dzade leads the Materials and Minerals Theory (MMT) Group, which sits on the interface of Chemistry, Physics, Computer Science, Machine Learning, Materials & Minerals Science and Engineering. The MMT Group specializes in the development and application of advanced theoretical methods to unravel structure-property-performance relationships in solid-state materials. Often taking place in close collaboration with experiments, Dr Dzade’s current research emphasizes the development of ab initio methods and harnessing the predictive capacity of first-principles calculations to gain a detailed understanding of the fundamental science needed to rationally design and engineer novel functional materials with unparalleled performance in several renewable energy technologies such as photovoltaics, heterogeneous catalysis, high-capacity batteries, and mineral processing and separation. The four main strands of research in the MMT Group are (i) the rational design of active and robust catalysts for green hydrogen production and carbon dioxide conversion to chemicals and fuels, (ii) unraveling the complex interfacial phenomena and charge carrier and mobile ion dynamic processes in solar cells and optoelectronic devices, (iii) the development of earth-abundant cathode materials for superior rechargeable battery chemistries capable of higher charge capacities and specific energy densities, and (iv) providing atomic-level insights into environmentally relevant reactions and geochemical processes occurring at mineral surfaces/interfaces, including crystal growth, adsorption reactions, mineral extraction, and mineral dissolution.

Publications

Dzade has co-authored over 100 high-impact publications in peer-reviewed scientific journals (h-index 25 as of April 2023). Some selected publications are shown below:

Dzade, N.Y. “Unravelling the early oxidation mechanism of zinc phosphide (Zn₃P₂) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation”. Phys. Chem. Chem. Phys., (2020), 22, 1444-1456. DOI: https://doi.org/10.1039/C9CP03902C.
Doan, T.L.L., Nguyen, D.C., Amaral, R., Dzade, N.Y., Kim, C.S., Park, C. “Rationally designed NiS₂-MnS/MoS₂ hybridized 3D hollow N-Gr microsphere framework-modified celgard separator for highly efficient Li-S batteries”. Applied Catalysis B: Environmental (2022), 319 121934. DOI: https://doi.org/10.1016/j.apcatb.2022.121934.
Dzade, N.Y. “Unravelling the early oxidation mechanism of zinc phosphide (Zn₃P₂) surfaces by adsorbed oxygen and water: a first-principles DFT-D3 investigation”. Phys. Chem. Chem. Phys., (2020), 22, 1444-1456. DOI: https://doi.org/10.1039/C9CP03902C.
Jathar, S.B., Rondiya, S.R., Jadhav, Y.A., Nilegave, D.S., Cross, R.W., Barma, S.V., Nasane, M.P., Gaware, S.A., Bade, B.R., Jadkar, S.R., Funde, A.M., Dzade N.Y.* “Ternary Cu₂SnS₃: synthesis, structure, photoelectrochemical activity, and heterojunction band offset and Alignment”. ACS Chemistry of Materials, (2021), 33, 6, 1983–1993. DOI: https://doi.org/10.1021/acs.chemmater.0c03223.
Mali, S.S., Patil, J.V., Shinde, P.S., de Miguel, G., Rondiya, S.R., Dzade, N.Y., Hong, C.K. “Implementing Dopant-Free Hole Transporting Layers and Metal Incorporated CsPbI₂Br for Stable All-Inorganic Perovskite Solar Cells”. ACS Energy Letters, (2021), 6, 778−788. DOI: https://doi.org/10.1021/acsenergylett.0c02385.
Dzade, N.Y., de Leeuw, N. H. “Activating the FeS (001) Surface for CO₂ Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study”. Catalysts, (2021) 11(1), 127. DOI: https://doi.org/10.3390/catal11010127.
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. “Atomic Dispersion of Rh on Interconnected Mo₂C Nanosheet Network Intimately Embedded in 3D NixMoOy Nanorod Arrays for pH-Universal Hydrogen Evolution”. Energy & Environmental Materials, (2022), 0,1–15. DOI: https://doi.org/10.1002/eem2.12407.
Spadaro, M.C., Steinvall, S.E., Dzade, N.Y., Marti-Sanchez, S., Torres-Vila, P., Stutz, E.Z., Zamani, M., Paul, R., Leran, J.-B., i Morral, A.F., Arbiol, J. Rotated Domains in Selective Area Epitaxy Grown Zn₃P₂: Formation Mechanism and Functionality. Nanoscale, (2021), 13, 18441-18450. DOI: https://doi.org/10.1039/D1NR06190A.
Mali, S.S., Patil, J.V., Rondiya, S.R., Dzade, N.Y., Nazeeruddin, M.K., Patil, P.S., Hong, C.K. “Terbium-Doped and Dual-Passivated γ-CsPb(I_1−xBr_x )₃ Inorganic Perovskite Solar Cells with Improved Air Thermal Stability and High Efficiency”. Advanced Materials, (2022) 34, 2203204. https://doi.org/10.1002/adma.202203204.
Wu, L.; Dzade, N.Y.; Gao, L.; Scanlon, D.O.; Öztürk, Z.; Hollingsworth, N.; Weckhuysen, B.M.; Hensen, E.J.M.; de Leeuw, N.H.; Hofmann, J.P. “Enhanced Photoresponse of FeS₂Films - The Role of Marcasite–Pyrite Phase Junctions”. Advanced Materials, (2016), 28, 9602–9607. DOI: https://doi.org/10.1002/adma.201602222.
Dzade, N.Y. “First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu₂SrSnS₄ solar absorber”. Nature Scientific Reports, (2021), 1, 4755. DOI: https://doi.org/10.1038/s41598-021-84037-8.
Wu, L.; Dzade, N.Y.; Yu, M.; Mezari, B.; van Hoof, A.J.F.; Friedrich, H.; de Leeuw, N.H.; Hensen, E.J.M.; Hofmann, J.P. “Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS₂: Intercalation versus Adsorption”. ACS Energy Letters, (2019), 4, 1733-1740. DOI: https://doi.org/10.1021/acsenergylett.9b00945.
Cross, R.W.; Rondiya, S.R.; Dzade, N.Y. “First-principles DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-AB Catalyst: Implications for Direct Hydrazine Fuel Cells”. Applied Surface Science, (2021), 536, 147648. DOI: https://doi.org/10.1016/j.apsusc.2020.147648.
Pandit, B.; Rondiya, S.R.; Dzade, N.Y.; Shaikh, S.F.; Kumar, N.; Goda, E.S.; Al-Kahtani, A.A.; Mane, R.S.; Mathur, S.; Salunkhed, R.R. “High Stability and Long Cycle Life of Rechargeable Sodium-Ion Battery using Manganese Oxide Cathode: A Combined Density Functional Theory (DFT) and Experimental Study”. ACS Applied Materials & Interfaces, (2021), 13, 11433–11441. DOI: https://doi.org/10.1021/acsami.0c21081.
Dzade, N.Y., Roldan, A., de Leeuw, N. H. “Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption - a first-principles DFT-D2 study”. Phys. Chem. Chem. Phys, (2016), 18, 32007−32020. DOI: https://doi.org/10.1039/C6CP05913A.

Awards

Frontiers in Catalysis, Editorial Board of Modelling, Theory and Computational Catalysis since 2020
Guest Editor, Engineered Science, Materials and Manufacturing since 2020
DUO-India Professor Fellowship Award, 2020
Engineering and Physical Sciences Research Council (EPSRC) Innovation Research Fellowship Award, 2018-2021
Overseas Research Scholarship, University College London (UCL), UK
UCL Faculty of Mathematical and Physical Sciences Studentship, UK.
British Petroleum (BP) Research Fellowship, University College London, UK.
World Bank Scholarship, African University of Science and Technology, Nigeria.
Ghana Education Trust Fund (GETFund) Scholarship for brilliant students, University for Development Studies, Ghana, 2006–2007
Gold Medallist, Best graduating MSc. Materials Science student, African University of Science and Technology, Abuja, Nigeria, 2009
Overall best graduating student and valedictorian, University for Developments Studies, Tamale, Ghana, 2006/20017 academic year.