About:
Nelson Y. Dzade is a passionate educator and an interdisciplinary research scientist. He is an Assistant Professor and the Chair of the Undergraduate Energy Engineering Program in the John and Willie Leone Family Department of Energy and Mineral Engineering at Penn State. He is also the Co-Director of AESEDA – The Penn State Alliance for Education, Science, Engineering, and Design with Africa. He holds affiliate positions with several world-class interdisciplinary research-based centers of excellence at Penn State, including the EMS Energy Institute (EI), Materials Research Institute (MRI), the Institutes of Energy and the Environment (IEE), and the Institute for Computational and Data Sciences (ICDS). Before joining Penn State, he was a U.K. Innovation Research Fellow and Independent Group Leader at the School of Chemistry, Cardiff University. He was also a Postdoctoral Research Scholar at the Department of Earth Sciences, Utrecht University, 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. 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 the 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 regular speaker/instructor at the African School on Electronic Structure Methods and Applications – ASESMA. He is also a strong advocate for policies that invest in renewable energy, champion green, efficient manufacturing (circular economy), and uphold strong environmental protections.
Dzade leads the Materials and Minerals Theory (MMT) Group, which sits on the interface of Chemistry, Physics, Computer Science, Machine Learning, Materials, and Minerals Science and Engineering. The MMT Group specializes in developing and applying advanced theoretical methods to unravel structure-property-performance relationships in solid-state materials. Often taking place in close collaboration with experiments, 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 dissolution, extraction, and separation.
- Amaral, R. and Dzade, N.Y*. “DFT Insights into the Adsorption Mechanisms of Lithium Polysulfides on Ni2P (0001) Surface for Lithium-Sulfur Batteries”. Applied Surface Science (2024), 659, 159847. https://doi.org/10.1016/j.apsusc.2024.159847
- S. S. Mali, J. V. Patil, J.-Y. Shao, Y.-W. Zhong, S. R. Rondiya, N. Y. Dzade, and C. K. Hong, “Phase-heterojunction all-inorganic perovskite solar cells surpassing 21.5% efficiency”. Nature Energy (2023) 1-13. https://doi.org/10.1038/s41560-023-01310-y
- Eya, H.I. and Dzade, N.Y.* “Density Functional Theory Insights into the Structural, Electronic, Optical, Surface and Band Alignment Properties of BaZrS3 Chalcogenide Perovskite for Photovoltaics”. ACS Appl. Energy Mater. (2023), 6, 5729–5738. https://doi.org/10.1021/acsaem.3c00103
- P.M. Bacirhonde, A.Y. Mohamed, B. Han, D.-Y. Cho, S. Devendra, J.-W. Choi, C.-R. Lim, E.O. Afranie, K.-H. Baik, K. Kang, S. Lee, E.-S. Jeong, N. Komalla, N. Y. Dzade, C.H. Park, C.S. Kim “Ruthenium Engineered A2B2O6-Hybrid Columbite Ferrite for Bifunctional pH-Universal Water Splitting”, Advanced Energy Materials, 2023, 2300174. https://doi.org/10.1002/aenm.202300174
- T.L.L. Doan, D.C. Nguyen, K. Kang, A. Ponnusamy, H.I. Eya, N.Y. Dzade*, C.S. Kim, C.H. Park*. “Heterojunction of Semi-conductive MoS2 Nanoparticles/Metallic CoS2 Nanotubes as an Efficient Multifunctional Catalyst for Urea-Water Electrolysis”. Applied Catalysis B: Environmental, (2023), 123295. https://doi.org/10.1016/j.apcatb.2023.123295
- 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.
- 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.
- 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(I1−xBrx )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 FeS2 Films - 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.
- 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.
- 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.
- 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.
- 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.
- U.S.-Africa Frontiers Fellowship Award, 2025. Awarded by the National Academies of Sciences, Engineering, and Medicine (NASEM) to build high-impact research collaboration and strengthen capacity building with two African scientists.
- G. Montgomery and Marion Mitchell Award for Innovative Teaching, 2025. Awarded in recognition of Penn State College of Earth and Mineral Sciences faculty who use innovative teaching techniques in their courses.
- The Department of Energy (DOE) Early Career Research Award, 2024-2029, for the proposal titled “Multiscale Modeling of Heteroepitaxial Interfaces for Scalable Thin-Film Solar Cell Applications”.
- U.K. Engineering and Physical Sciences Research Council (EPSRC) Innovation Research Fellowship Award, 2018-2021, for the proposal titled “Computer-Aided Design of Zinc Phosphide Heterojunctions for Efficient Solar Energy Conversion”.
- DUO-India Professor Fellowship Award, 2020, which funds the exchange of professors between India and European countries, Cardiff University, UK.
- Overseas Research Scholarship (2010−2014), University College London (UCL). Awarded to exceptional international students with strong academic achievements.
- UCL Faculty of Mathematical and Physical Sciences Studentship, 2010−2014.
- 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 Medalist, the best graduating MSc. Materials Science student, African University of Science and Technology, Abuja, Nigeria, 2009
- Overall best graduating student and valedictorian, University for Development Studies, Tamale, Ghana, 2006/20017 academic year.