Nelson Y. Dzade is an assistant professor in the Department of Energy and Mineral Engineering (EME) at the Pennsylvania State University. He is also a co-funded faculty of the Institutes of Energy and the Environment (IEE) and an Associates of the Institute for Computational and Data Sciences (ICDS). Nelson received his B.Sc. in Applied Mathematics (Statistics Major) from the University of Development Studies, Ghana (2007); MSc in Materials Science from the African University of Science and Technology, Nigeria (2009); and a PGDip. in Materials Science from the Jawaharlal Nehru Centre for Advanced Scientific Research, India (2010). He received his PhD in Computational Materials Chemistry (2014) from the Department of Chemistry, University College London, United Kingdom. He was subsequently a postdoctoral researcher (2014-2017) at the Department of Earth Sciences, Utrecht University, The Netherlands, where he worked on “Computer-aided design of iron-sulfide nanocatalysts for the solar-driven conversion of CO2 to fuels” that has led to several high-quality and high-impact publications. In 2018, he received the prestigious UK’s Engineering and Physical Sciences Research Council (EPSRC) Innovation Fellowship, with which he set up an independent group (Materials & Minerals Theory) at the School of Chemistry, Cardiff University. He was also awarded the DUO-India Professor Fellowship Award in 2020, enabling him to establish high-profile collaborations with leading Indian Scientists.
Dr. Dzade leads the Materials and Minerals Theory Group (MMTG) in the Department of Energy and Mineral Engineering at Penn State. The MMTG sits on the interface of Physical Chemistry, Applied Physics, Applied Mathematics, Computer Science, Machine Learning, Materials & Minerals Science and Engineering, and specializes in the development of first-principles electronic structure and atomistic simulation methods in synergy with novel experimental approaches to: (a) Accelerate the rational design and development of advanced functional materials for renewable energy conversion and storage applications (e.g. solar cells, batteries, and supercapacitors); (b) Describe surface and interface phenomena in heterogeneous catalyssis and provide mechanistic insights into the thermodynamics and kinetics of catalytic reactions; (c) Unravel interfaces in semiconductor structures and devices, as well as predict the band alignment and offsets at semiconductor/insulator interfaces, as they control transport phenomena at these interfaces and characteristics of devices employing these interfaces; (d) Provide atomic-level insights into environmentally relevant reactions and geochemical processes occurring at mineral surfaces/interfaces, including crystal growth, adsorption reactions, mineral extraction and dissolution, and redox reactions at mineral surfaces.
Research within MMTG is carried out in close collaboration with leading experimental groups in the field and from worldwide academic institutions. Below are the four main strands of our research activities.
- Rational design of earth-abundant next-generation materials for energy conversion and storage
The energy trilemma - energy security, energy accessibility, and environmental sustainability is emerging as a critical challenge for the development of government energy policies. Meeting the ever-increasing global energy demands, while at the same time drastically reducing carbon emissions from the overreliance on and usage of fossil fuels remains one of the most critical challenges for humankind in the 21st century. Solar power has a tremendous capacity to provide society with clean energy by displacing coal and oil used for electricity generation and transport. The solar resource is super-abundant and freely available. Harnessing this energy and designing our infrastructure around it will mitigate the environmental and societal impacts of climate change. Today, solar technologies already contribute to varying degrees to national energy productions. However, for solar energy to be rapidly established as part of the mainstream electricity industry at a reduced cost, devices must be made from inexpensive and earth-abundant materials. Under this research theme, we employ cutting-edge materials theory and simulation to predict novel solar absorber materials composed of earth-abundant elements; and engineer existing materials to improve their stabilities and solar conversion performances. Recurring themes here include bandgap engineering, interface engineering, band alignment and offset engineering. The magnitude of band offsets controls transport phenomena across interfaces and characteristics of PV devices, hence their accurate determination and engineering are vital to improving the performances of PV devices. We are very interested in Battery energy storage systems (BESS), which play an increasingly pivotal role between green energy supplies and responding to electricity demands. BESS are devices that enable energy from renewables, like solar and wind, to be stored and then released when customers need power most. Under the BESS theme, we employ first-principles density functional theory (DFT) methods to accelerate the exploration of high-performance energy materials and predict structure-property-performance relations in electrode materials.
- Computer-aided rational design of active and robust heterogeneous catalysts
New catalysts are needed to improve the efficiency of industrial processes and drive energy conversion and environmental mitigation processes. Achieving the required catalytic performance (activity and selectivity) gains depends on exploiting the many degrees of freedom of materials development including multiple chemical components, nanoscale architectures, and tailored electronic structures. Using predictive modeling is the only intelligent and efficient path forward to sift through the many degrees of freedom. Under this research theme, we employ first-principles electronic structure calculations in collaboration with an experiment to provide reliable insights into the thermodynamics and kinetics/dynamics of the elementary steps involved in model catalytic reactions such as CO2 conversion, hydrogen evolution reactions (HER), dye degradation, etc. The synergistic computational-experiments approach provides the most profound and detailed insights into how chemical reactions proceed and how we can control their finest details.
- Chemical functionalization of nanoparticles and surfaces
Nanoparticles have major impacts in fundamental research and many industrial applications due to their unique size- and shape-dependent properties such as electrical, magnetic, mechanical, optical, and chemical properties, which largely diﬀer from those of the bulk materials. Because nanoparticles have different surface structures and thus different surface interactions compared to larger particles, they have an extremely high tendency toward adhesion and aggregation. It is therefore important to develop synthesis techniques to control the dispersion or aggregation of nanoparticles that dictate their crystal shape. Control of nanocrystal shape is important in various applications, such as in heterogeneous catalysis, solar cells, light-emitting diodes, and biological labelling. Generally, the synthesis of nanoparticles involves surfactant molecules that bind to their surface and stabilize the nuclei, thus preventing larger nanoparticles against aggregation by a repulsive force between the adsorbates. Chemical functionalization thus controls the growth of nanoparticles in terms of the rate, final size or geometric shape. However, due to the complex nature of the interface between organic functional groups and nanoparticle facets, the interface chemistry is difficult to determine by purely experimental means. Under this research theme, we employ accurate first-principles calculations to predict the lowest-energy adsorption structures of organic molecules at inorganic surfaces and unravel how the adsorption influence the stabilities of the different nanoparticle facets. Based on calculated surface energies, the final shape/morphology of the nanoparticle can be predicted using Wulff Construction.
- Surface Geochemistry and Computational Mineralogy
Practically all environmentally relevant reactions in nature that involve minerals are surface or interface reactions. Be it crystal growth, adsorption reactions, mineral extraction and dissolution, redox reactions, or even the growth of crystallites from the melt, the actual reactions take always place at mineral surfaces. To understand and influence these processes it is desirable to obtain a detailed insight into the surface and interface interactions at the molecular level. Molecular simulations provide mechanistic insights into the adsorption process and accurately predict the structures and properties of the adsorption complexes of contaminants onto iron oxide-hydroxide and sulfide surfaces, which is critical for the quantification of the adsorption. When it comes to the recovery of critical and rare earth minerals from various sources, froth flotation is a commonly used technique. This involves the adsorption of both organic and inorganic reagents at the mineral-water interface, with the objective of selectively rendering the target mineral(s) hydrophobic to recover it in the froth phase. Collectors, which contain a polar group and a non-polar aliphatic chain, can be adapted in terms of chain length, unsaturation, and ramification, as well as functionalized polar groups. Moreover, all these reagents can be combined to improve the flotation performances (selectivity or target minerals recovery). All these optimizations are difficult to investigate by purely experimental methods and molecular modeling is a powerful tool to gain a detailed atomic-level understanding of the adsorption mechanisms of flotation reagents at the mineral-water surfaces. We aim to develop robust theoretical models and employ atomistic simulations (DFT and MD simulations) to describe the mineral-water interface and the adsorption mechanisms of collector molecules at finite temperatures and pressures in the froth flotation process. The derived atomic-level insights are expected to motivate rational design and selection of future collector molecules for enhanced recovery of critical minerals.
Selected from over 80 publications. For full list of publications, check out my Webpage or Google Scholar page.
- Sagar B. Jathar, Sachin R. Rondiya, Yogesh A. Jadhav, Dhanaraj S. Nilegave, Russell W. Cross, Sunil V. Barma, Mamta P. Nasane, Shankar A. Gaware, Bharat R. Bade, Sandesh R. Jadkar, Adinath M. Funde, Nelson Y. Dzade*. “Ternary Cu2SnS3: synthesis, structure, photoelectrochemical activity, and heterojunction band offset and Alignment”. ACS Chemistry of Materials, (2021), 33, 6, 1983–1993.
- Sawanta S. Mali, Jyoti V. Patil, Pravin S. Shinde, Gustavo de Miguel, Sachin R. Rondiya, Nelson Y. Dzade, and Chang Kook Hong. “Implementing Dopant-Free Hole Transporting Layers and Metal Incorporated CsPbI2Br for Stable All-Inorganic Perovskite Solar Cells”. ACS Energy Letters, (2021), 6, 778−788.
- Bidhan Pandit, Sachin R. Rondiya, Nelson Y. Dzade, Shoyebmohamad F. Shaikh, Nitish Kumar, Emad S. Goda, Abdullah A. Al-Kahtani, Rajaram S. Mane, Sanjay Mathur, Rahul R. Salunkhed. “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.
- Bharat R. Bade, Sachin Rondiya, Yogesh A. Jadhav, Mahesh M. Kamble, Sunil V. Barma, Sandesh R Jadkar, Adinath M. Funde, Nelson Y. Dzade. “Investigations of the structural, optoelectronic, and band alignment properties of Cu2ZnSnS4 nanocrystals: prepared by hot-injection method towards low-cost photovoltaic applications.” Journal of Alloys and Compounds, (2021), 854, 157093.
- S. E. Steinvall, E. Stutz, R. Paul, M. Zamani, N. Y. Dzade, V. Piazza, M. Friedl, V. de Mestral, J.B. Leran, R. R. Zamani, A. F. i Morral. “Towards Defect-Free Thin Films of the Earth-Abundant Absorber Zinc Phosphide by Nano-patterning.” Nanoscale Advances, (2020), 3, 326-332.
- Nelson Y. Dzade* “First-Principles Mechanistic Insights into the Coadsorption and Reaction of CO2 and H2O on Tantalum Nitride Surfaces.” Catalysts (2020), 10(10), 1217.
- Baviskar, P. K.; Rondiya, S. R.; Patil, G. P.; Sankapal, B. R.; Pathan, H. M.; Chavan, P. G.; Dzade, N. Y.* “ZnO/CuSCN Nano-heterostructure as a Highly Efficient Field Emitter: A Combined Experimental and Theoretical Investigation.” ACS Omega, (2020), 5, 6715-6724.
- Rondiya, S. R.; Jadhav, C. D.; Chavan, P. G.; Dzade, N.Y.* “Enhanced Field Emission Properties of Au/SnSe Nano-heterostructure: A Combined Experimental and Theoretical Investigation.” Scientific Reports, (2020) 10, 2358.
- 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
- 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.; and Hofmann, J. P. “Enhanced Photoresponse of FeS2 Films - The Role of Marcasite–Pyrite Phase Junctions”. Advanced Materials, (2016), 28, 9602–9607.
- 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.
- 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), 471733−1740.
- Dzade, N. Y.; Roldan, A.; and 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.
- Rondiya, S.; Jadhav, Y.; Nasane, M.; Jadkar, J.; Dzade, N.Y. “Combined Computational and Experimental Investigation of the Interface Structure and Band Alignment in CZTS/CdS Heterojunction for Solar Cell Applications”. Materials, (2019) 12, 4040.
- Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. “Structures and properties of As(OH)3 adsorption complexes on hydrated mackinawite (FeS) surfaces: A DFT-D2 study”. Environ. Sci. Technol. (2017), 51, 3461–3470. Link:
- Editorial Board, Journal of Solar Energy Research Updates since 2021
- 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, UK, 2010−2014
- Faculty of Mathematical and Physical Sciences Studentship, University College London (UCL), UK, 2010−2014
- British Petroleum (BP) Research Studentship, University College London, UK, 2012−2013.
- World Bank Scholarship, African University of Science and Technology, Nigeria, 2008−2009
- Department of Science and Technology (DST), Government of India scholarship, International Centre for Material Science (ICMS), Bangalore, India, 2009−2010
- 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.