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Dr Nelson Dzade

EPSRC Innovation Research Fellow

School of Chemistry

School of Chemistry, Main Building, Park Place, Cardiff, CF10 3AT
Available for postgraduate supervision

Materials Research Driven by Computation

My research interests and expertise are focused on the development and application of the state-of-the-art computational materials design methods, including density functional theory (DFT) calculations and classical techniques (interatomic potentials) to (a) accelerate the discovery and rational design of advanced functional materials for optoelectronic and photocatalytic applications; (b) describe surface and interface phenomena and provide mechanistic insights into catalytic reactions that are critical to the development of active and selective catalysts. My research activities cover the following:

  • Computer-aided design of functional energy materials
  • Rational design of active and selective heterogeneous photocatalysts
  • Mechanistic insights into the thermodynamics and kinetics/dynamics catalytic reactions
  • Surface Geochemistry and Computational Mineralogy


  • 2010−2014      Ph.D. Computational Materials Science, University College London (UCL), UK.
  • 2009−2010      PgDiploma Materials Science, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, India.
  • 2008−2009      MSc Materials Science, African University of Science and Technology (AUST), Abuja, Nigeria.
  • 2003−2007      BSc Mathematical Science (Statistics option), First Class Honours, University for Developments Studies (UDS), Tamale, Ghana.

Academic positions

  • June 2018-date   EPSRC Innovation Research Fellow and Independent Research Group Leader, School of Chemistry, Cardiff University
  • Feb - June 2018  Research Associate in Computational Materials Chemistry, School of Chemistry, Cardiff University, "Rational design of multi-phase sulfide materials for energy applications".
  • 2015−2020      Participate and supervisor/trainer in the Africa Research Consortium in Renewable Energy funded by the UK Department of International Development. (This is a collaborative research effort between Cardiff University and partners in KNUST, Ghana, and the Universities of Namibia and Botswana).
  • 2014–2017      Postdoctoral Researcher, Utrecht University, Funded by Netherlands Organisation for Scientific Research (NWO). “Computer-aided design of iron-sulfide nanocatalysts for the solar-driven conversion of CO2 to fuels.
  • 2012–2016      Visiting Research Fellow, Kwame Nkrumah University of Science and Technology via the UCL-KNUST Leverhulme-Royal Society Africa Award initiative program on “Computational design of materials for energy efficiency”.
  • 2010−2014      Doctoral researcher, University College London, UK. Thesis onComputational study of the interactions of small pollutant molecules with the surfaces of iron-bearing minerals.
  • 2012–2013      Research Assistant, British Petroleum (BP), Pangbourne technology center, Project: “Computer simulations of the interaction of diesel fuel components with the surfaces of hardened steel”.
  • 2009−2010      Postgraduate researcher: JNCASR, Bangalore, India. Thesis on “Phonon softening near crack opening: a first-principles DFT study”.
  • 2007−2008      Teaching Assistant, Department of Mathematics, University for Development Studies, Ghana.

Honours and awards

  • 2010−2014      Overseas Research Scholarship, University College London, UK.
  • 2010−2014      UCL Faculty of Mathematical and Physical Sciences Studentship, UK.
  • 2012−2013      British Petroleum (BP) research studentship, University College London, UK.
  • 2008−2009      World Bank Scholarship, African University of Science and Technology, Nigeria.
  • 2009−2010      Department of Science and Technology (DST), Government of India scholarship, International Centre for Material Science (ICMS), Bangalore, India.
  • 2006–2007      Ghana Education Trust Fund (GETFund) Scholarship for brilliant students, University for Development Studies, Ghana.
  • Dec. 19, 2009, Gold Medallist, Best graduating MSc. Materials Science student, African University of Science and Technology, Abuja, Nigeria.
  • Dec. 15, 2007, Overall best graduating student and valedictorian of the 2006/20017 academic year, University for Developments Studies, Tamale, Ghana.

Professional memberships

  • EPSRC Peer Review Associate College
  • Materials Research Society (MRS)
  • American Chemical Society (ACS)
  • European Association of Geochemistry (EAG)
  • SUPERGEN SUPERSOLAR, The network for solar research in the UK

Speaking engagements

Invited Talks

  • Computer simulations of iron sulfide materials for photocatalytic applications. UK-Netherlands Bilateral International Meeting, Organised by the Royal Society and Royal Netherlands Academy of Arts and Sciences, 21-22 February 2018, Chicheley Hall, Milton Keynes.
  • CO2 activation and conversion catalyzed by layered FeS nanocatalyst: A DFT study. ‘Global Conference on Catalysis and Reaction Engineering’ October 19−21, 2017, Las Vegas, USA.
  • Modeling band alignments and charge transfer in semiconductor heterostructures for photovoltaic and photocatalytic applications. Royal Society-DFID Africa Capacity Building Initiative meeting/workshop, August 1−5, 2017, University of Namibia, Windhoek, Namibia.
  • Active sulfur vacancy sites for the activation and conversion of carbon dioxide on FeS(001) surface. Computational Sciences for Future Energy conference, September 19−20, 2017, Eindhoven, The Netherlands.
  • Mixed pyrite-marcasite thin films for efficient solar energy conversion. Royal Society-DFID Africa Capacity Building Initiative meeting, August 1−5, 2016, Kwame Nkrumah University of Science and Technology (KNUST), Kumasi, Ghana.
  • Bio-inspired layered iron sulfide nano-catalyst for CO2 conversion. International Conference on the Science behind CO2 Capture and Conversion, June 24−28, 2015, Varadero, Cuba.
  • Keynote: Cysteine adsorption on the low-Miller index surfaces of FeS: implications for nanocrystals shape modulation. The Centre for High-Performance Computing (CHPC) National Conference, December 2–6 2013. Cape Town, South Africa.

Contributed Talks

  • Characterization of the structures and properties of As(OH)3 adsorption complexes at mackinawite water interfaces: A DFT-D2 study. Goldschmidt2017, August 13−18, 2017, Paris.
  • Surface and shape modification of FeS nanocrystals by cysteine adsorption for heterogeneous catalytic applications. Catalysis for Fuels Faraday Discussion, January 24−26, 2017, Cape Town, South Africa.
  • Nanostructuring of pyrite and marcasite FeS2 surfaces/interfaces for photovoltaic applications. Computational Sciences for Future Energy 2016 conference, October 11, 2016, Media Plaza, Utrecht.
  • Mechanisms of thiophene adsorption and desulfurization of on layered FeS low-index Miller surfaces. Geochemistry Seminar, September 14, 2016, Utrecht University, The Netherlands.
  • Enhanced photo-response of FeS2 films: the role of marcasite-pyrite phase junctions. Modelling of Advanced Functional Materials using Terascale Computing, Materials Chemistry Consortium Conference, April 6−8, 2016, Cardiff University, Wales, UK.
  • Computational design of active and selective iron sulfide nano-catalyst for CO2 activation and conversion. The 12th International Conference on Carbon Dioxide Utilization (ICCDU XII), June, 23–27, 2013, Alexandria, Washington D.C., USA.
  • The surface chemistry of NOx at mackinawite (FeS) surfaces”. The Centre for High-Performance Computing (CHPC) National Conference, December 2–6, 2012, Durban International Convention Centre, Durban, South Africa.
  • First-principles study of the structure and properties of silicene: A competitive 2D material. Materials and Inorganic Chemistry Seminar, Nov. 13, 2012, University College London, UK.
  • The reactivity of CO2 with the low-index surfaces of FeS. London Catalysis Winter Seminar, 19th January 2012, Imperial College London, UK.
  • A DFT-D2 study of structure and properties of As(OH)3 adsorption complexes on mackinawite (FeS). The Centre for High-Performance Computing National Conference, December 7–9, 2011, Council of Scientific and Industrial Research, (CSIR), International Convention Centre, Pretoria, South Africa.
  • Bio-inspired (Fe,Ni)S nano-catalyst for CO2 activation and reduction. The World Association of Theoretical and Computational Chemists (WATOC 2011) Congress, July 17−22, 2011, at Santiago de Compostela, Spain.
  • Silicene and transition metal-based materials: prediction of a two-dimensional piezomagnet. School and Conference on "Emergent Properties and Novel Behaviour at the Nanoscale", Jawaharlal Nehru Centre for Advanced Scientific Research, April 19–24, 2010, Bangalore, India.

Committees and reviewing

Currently a reviewer for the following scientific journals: Journal Applied Surface Science, Physical Chemistry C, Catalysts (MDPI), Environmental Science: Nano, Physical Chemistry Chemical Physics, CO2 Utilization, Surface and Coatings Technology, Computational Material Science, Molecular Catalysis, Journal of Chemical Physics, and Journal of Physics and Chemistry of Solids.










  • Guest lectures: Surface chemical reactions and transition state theory, on the MSc Kinetic Processes course; Geochemistry, Utrecht University, The Netherlands.
  • Guest lectures: Surface geochemistry and computational mineralogy, on the MSc Advanced mineralogy course; Geochemistry, Utrecht University, The Netherlands.
  • Guest lectures: Electronic structure calculations; Postgraduates, Chemistry, KNUST, Ghana.
  • Guest lectures: Surface chemistry and catalysis; Postgraduates, Chemistry, KNUST, Ghana
  • Invited Workshop: Electronic structure calculations, Centre for High-Performance Computing (CHPC) annual National Conference, Cape Town, South Africa. Attendees: undergraduates and postgraduates.
  • Teaching Assistant: Introduction to Statistics, Computational Mathematics, and Statistical Computing; Undergraduates, Department of Mathematics, UDS, Ghana.

Semiconductor composites: Interfacial structures and optoelectronic properties

The formation of semiconductor composites comprising multicomponent or multiphase heterojunctions is a very effective strategy to design highly active material systems that can convert solar energy into fuels and/or electricity. In solar cells and photocatalytic systems, the separation and recombination of charge carriers at heterojunction interfaces provide the basis for converting sunlight energy into electricity (photovoltaics) or chemical energy by catalyzing the formation of chemical bonds (photocatalysis). However, due to their typical location buried within bulk materials, interfaces are difficult to resolve or access by purely experimental means. Under this research theme, our goal is to employ high-throughput computational materials design methods to engineer the band gap of semiconducting materials, predict and describe structure-property relationships of semiconductor-based composite materials and provide detailed knowledge about the structure of interfaces and the mechanisms of interfacial phenomena, both as they govern the functional response of optoelectronic devices and many critical technologies. Accurate determination of the positions of the valence band maximum (EVBmax) and the conduction band minimum (ECBmin) at semiconductor interfaces is also of great interest to us because knowledge of band offsets can facilitate the identification of the best absorber/emitter heterojunction partners.

Relevant papers:

  • 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.
  • Dzade, N. Y. and de Leeuw, N. H. Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2). Phys. Chem. Chem. Phys. (2017), 19, 27478−27488.

Heterogeneous Catalysis

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 modelling 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 model catalytic reactions such as CO2 conversion, water splitting and hydrogen evolution reactions (HER). 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.

Relevant papers:

  • Dzade, N. Y. and de Leeuw, N. H. Adsorption and desulfurization mechanism of thiophene on layered FeS (001), (011) and (111) surfaces: A DFT-D2 study. J. Phys. Chem. C, (2017), 122, 359–370.
  • Kwawu, C. R.; Tia, R.; Adei, E.; Dzade, N. Y.; Catlow, C. R. A.; and de Leeuw, N. H. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Phys. Chem. Chem. Phys. (2017), 19, 19478.
  • 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.
  • Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. DFT-D2 study of the adsorption and dissociation of water on clean and oxygen-covered {001} and {011} surfaces of Mackinawite (FeS). J. Phys. Chem. C, (2016), 120, 21441–21450.

Surface Geochemistry and Computational Mineralogy

Practically all environmentally relevant reactions in nature that involve minerals are surface or interface reactions. The reactions occurring at mineral surfaces (iron oxides and sulfides) play an important role in controlling the bioavailability and mobility of arsenic, phosphate, sulfates, and organic compounds  (including organic acids, amines, sugars, fatty acids, phenols, alkanes,  and a range of aromatic compounds) in natural aqueous systems. The underlying physical driving forces that control the reactivity of these environmental contaminants with mineral surfaces, however, remain poorly understood, due to the diverse interactions and reactions occurring at the mineral−water interfaces. To understand and influence these processes it is desirable to obtain a detailed insight into the individual interactions at the molecular level. Compared to EXAFS spectroscopy analysis, molecular simulations offer an alternative route to providing mechanistic insights into the adsorption process and accurately determining 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. Under this research them, we employ quality periodic DFT calculations to characterize the surface and relative stabilities of mineral surfaces and subsequently unravels the mechanisms of inner- and outer-sphere adsorption of arsenic (H3AsO3 and H3AsO4 - the most common forms of As(III) and As(V), respectively) at the mackinawite (layered FeS) and Ferrihydrite surface under pH different conditions. Our objectives are to determine the energetic stability of different adsorption configurations and extract the corresponding structural information (interatomic distances and angles) for direct comparison with experimental EXAFS data. Insights into vibrational frequency assignments are also provided for comparison with experimental data.

Relevant papers:

  • Dzade, N. Y. and de Leeuw, N. H. Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite. Environ. Sci.: Processes Impacts, 2018, DOI:10.1039/C7EM00608J
  • 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.
  • Dzade, N. Y.; Roldan, A.; and de Leeuw, N. H. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Journal of Minerals, (2014), 4, 89−115.

Past projects


  • Co-supervisor for Dario Campisi, Ph.D., Leiden University. "First-principles computational investigation of polycyclic aromatic hydrocarbons (PAHs) interactions of olivine surface (typical minerals found in meteorites)", 2017-2021
  • Co-supervisor for Albert Aniagyei, Ph.D., Kwame Nkrumah University of Science and Technology, KNUST. "Computational modeling La1-xCaxMnO3 electrodes for co-electrolysis of water and CO2", 2012-2018
  • Co-supervisor for Elliot S. Menkah, Ph.D., Kwame Nkrumah University of Science and Technology, KNUST. "Computational design of Ni metal catalysts for the conversion of syngas to synthetic fuels, KNUST", 2012-2018
  • Co-supervisor for Jasper Huijsmans BSc project, Utrecht University. "Surface and shape modulation of Li-carbonate nanocrystals by the adsorption of Na+, K+, Ca2+, Mg2+, Cl–, and Br–  ions in solution: A computational DFT investigation", Apri-June, 2018


  • Co-supervisor for Caroline R. Kwawu, PPh.D.2017, Kwame Nkrumah University of Science and Technology, KNUST. "Computational study of the conversion of CO2 to fuel or chemicals on pure and Ni-coated iron surfaces", 2012-2017
  • Co-supervisor for Isaac W. Boateng, MPhil 2016, Kwame Nkrumah University of Science and Technology, KNUST. "Computational study of hydrogen adsorption on the (010) surface of Lanthanum ferrite (LaFeO3)", 2012-2015
  • Co-supervisor for Joel Baffour Awuah, MPhil 2015, Kwame Nkrumah University of Science and Technology, KNUST. "Computational study arsenic immobilization by the Al(III)-modified zeolite clinoptilolite", 2012-2015
  • Co-supervisor for Manon Dierkx, BSc project 2017, Utrecht University. "Computer simulation of the effects of pH on phosphate adsorption to iron-oxides", Apri-June, 2017