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Dr Nelson Dzade

Dr Nelson Dzade

EPSRC Innovation Research Fellow

School of Chemistry

+44 (0) 29208 74082
School of Chemistry, Main Building, Park Place, Cardiff, CF10 3AT
Available for postgraduate supervision



Dr. Nelson Dzade is an EPSRC Innovation Research Fellow and leads the Materials Research Driven by Computation Group in the School of Chemistry at Cardiff University. Visit the Group website at 

The group is theory-driven and focuses on the development and application of high-level predictive computational materials modeling and simulation techniques to guide the rational design and synthesis of multi-functional materials for sustainable energy and catalytic applications. The main areas of our research include: (a) accelerate the discovery and rational design of advanced functional materials for optoelectronic (photovoltaics) and photocatalytic applications, (b) describe surface and interface phenomena and provide mechanistic insights into the thermodynamics and kinetics/dynamics catalytic reactions that are critical to the development of active and selective catalysts, and (c) accurately predict band offsets at semiconductor heterojunctions and semiconductor/insulator interfaces, as they control transport phenomena at these interfaces and characteristics of devices employing these interfaces.

Nelson received his  Ph.D. from the University College London (UCL) in 2014, where he worked on "Unraveling the interactions of organic molecules with the surfaces of iron-bearing minerals". He then worked as a postdoctoral researcher at Utrecht University, The Netherlands on the "Computer-aided design of iron-sulfide nanocatalysts for the solar-driven conversion of CO2 to fuels". He was awarded the prestigious EPSRC Innovation Fellowship in 2018, and he has since become an Independent Research Group Leader in 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. 


  • 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. Link:
  •  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. Link:
  • 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. Link:
  • 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. Link: 
  • 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. Link:
  • 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:



  • 2010−2014 PhD 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

  • July 2018-date: EPSRC Innovation Research Fellow and Independent Research Group Leader, School of Chemistry, Cardiff University. Project: “Computer-aided design of transition metal phosphide materials for photovoltaic and photocatalytic applications”.May 2018-date: Assessor (External Based Abroad), University of Johannesburg, South Africa.
  • January 2020-date: Assessor (External Based Abroad), Savitribai Phule Pune University, India.
  • Jun 2018-date: Visiting Assistant Professor, African University of Science and Technology (AUST), Abuja, Nigeria
  • 2015–2020: Supervisor/Trainer in the Africa Research Consortium in New materials for a sustainable energy future funded by the UK Department of International Development, to strengthen research and training capacity in Kwame Nkrumah University of Science and Technology (KNUST) Ghana, and Universities of Namibia and Botswana.
  • Feb-Jun 2018: Research Associate in Computational Materials Chemistry, School of Chemistry, Cardiff University. Project “Computer-aided design of multi-phase sulfide materials for solar energy generation”.
  • 2014–2017: Postdoctoral Researcher, Utrecht University, Funded by the Netherlands Organisation for Scientific Research (NWO). Project title: “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”.
  • 2012–2013: Research Assistant, British Petroleum (BP), Pangbourne technology centre, Project: “Computer simulations of the effect of fuel additives on metal oxides surfaces, an important problem in chemical fouling of fuel pipeline in car engines”.
  • 2007−2008: Teaching Assistant, Department of Mathematics, University for Development Studies, Ghana.

Honours and awards

Honours and Awards

  • July 2018-date: EPSRC Innovation Research Fellowship Award, Cardiff University, UK
  • January 2020-date: DUO-India Professor Fellowship Award, Cardiff University, UK
  • 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 Medalist, 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

Professional Memberships

  • Research Committee Member, School of Chemistry, Cardiff University
  • Postgraduate Research (PGR) Progress Monitoring Committee Member
  • EPSRC Full College Membership (Reviews EPSRC-UKRI research grant applications)
  • SUPERGEN SUPERSOLAR, The network for solar research in the UK
  • Materials Research Society (MRS)
  • American Chemical Society (ACS)
  • European Association of Geochemistry (EAG)

Speaking engagements

Conference/Seminar Presentations

  • KeynoteRational Design of Transition Metal Chalcogenide based Functional Materials for Renewable Energy Conversion. International Chemistry Conference in Botswana, September 25–27, 2019, Gaborone, Botswana.
  • Contributed: High Photoresponse of Marcasite–Pyrite Heterojunction and Its Origin: Insights from First-Principles DFT Calculation. European Materials Research Society (E-MRS) 2019 Fall Meeting, September 16 - 19, 2019. Warsaw University of Technology, Poland.
  • Invited: "Band-gap and band-offset engineering of semiconductor heterostructures for photovoltaic and photocatalytic applications". 2nd Edition of Global Conference on Catalysis, Chemical Engineering & Technology (CAT 2018), September 13-15, 2018 in Rome, Italy.
  • Invited: "Computer simulations of iron sulphide 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.
  • Invited: "CO2 activation and conversion catalysed by layered FeS nanocatalyst: A DFT study". ‘Global Conference on Catalysis and Reaction Engineering’ October 19−21, 2017, Las Vegas, USA.
  • Contributed: "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.
  • Invited: "Modelling band alignments and charge transfer in semiconductor heterostructures for photovoltaic and photocatalytic applications". Royal Society-DFID Africa Capacity Building Initiative semi-annual meeting/workshop, August 1−5, 2017, University of Namibia, Windhoek, Namibia.
  • Invited: "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.
  • Contributed: "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.
  • Contributed: "Nanostructuring of pyrite and marcasite FeS2 surfaces/interfaces for photovoltaic applications". Computational Sciences for Future Energy 2016 conference, October 11, 2016, Media Plaza, Utrecht.
  • Contributed: "Mechanisms of thiophene adsorption and desulfurization of on layered FeS low-index Miller surfaces". Geochemistry Seminar, September 14, 2016, Utrecht University, The Netherlands.
  • Invited: Mixed pyrite-marcasite thin films for efficient solar energy conversion. Royal Society-DFID Africa Capacity Building Initiative semi-annual meeting, August 1−5, 2016, Kwame Nkrumah University of Science and Technology (KNUST), Kumasi, Ghana.
  • Contributed: "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.
  • Invited: "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: "Computer-aided 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.
  • Contributed: "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.
  • Contributed: "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.
  • Contributed: "The reactivity of CO2 with the low-index surfaces of FeS”. London Catalysis Winter Seminar, 19th Jan. 2012, Imperial College London, UK.
  • Contributed: "A DFT-D2 study of structure and properties of As(OH)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.
  • Contributed: "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.
  • Contributed: "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

Scientific Reviewing Activities

Currently a reviewer for the following scientific journals: ACS Energy Letters; Journal Applied Surface Science; ACS Applied Materials & Interfaces; Physical Chemistry C; Catalysts (MDPI); RSC Environmental Science: Nano; RCS Physical Chemistry Chemical Physics; CO2 Utilization; Surface and Coatings Technology; Computational Material Science; Molecular Catalysis; Journal of Chemical Physics; Journal of Physics and Chemistry of Solids and Journal of Applied Physics; RSC Advances; Chemical Physics Letters; Advanced Functional Materials; ChemSusChem; RSC Catalysis Science & Technology, Physical Review B; Journal of Molecular Graphics and Modelling.













  • Visiting Lectures, “PHY 901: Materials Modeling and Simulation” Postgraduates African University of Science and Technology (AUST), Abuja, Nigeria.
  • Guest lectures, “Surface geochemistry and computational mineralogy”, on the MSc Advanced Mineralogy AW-4004 course; Geochemistry, Utrecht University, The Netherlands.
  • Guest lectures, “Surface chemical reactions and transition state theory”, on the MSc Geo4-1426 Kinetic Processes course; Geochemistry, Utrecht University, The Netherlands.
  • Visiting lectures: Materials discovery and design from first-principles calculations; Postgraduates, Chemistry, KNUST, Ghana.
  • Visiting lectures, “Surface chemistry and heterogeneous catalysis” Postgraduates, Chemistry, KNUST, Ghana
  • Workshop organizer and instructor, “Electronic structure calculations”, Centre for High-Performance Computing (CHPC) annual National Conference, Cape Town, South Africa.
  • Teaching Assistant: MAT 104 Introduction to Statistics, MTH 281 Computational Mathematics I, and STS 351 Statistical Computing; Undergraduates, Department of Mathematics, UDS, Ghana.

Semiconductor heterojunction photovoltaics & photocatalysts

The formation of semiconductor composites comprising multi-component 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). Nanoscale heterostructures of different material compositions have shown great promise in enhancing the efficiency and functionality of optoelectronic devices owing to the fact that the desirable physicochemical attributes of the participating materials complement each other. 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 bandgap 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 band offsets at semiconductor heterojunctions interfaces is also of great interest to us because the magnitude of band offsets controls transport phenomena at these interfaces and characteristics of devices. Knowledge of the band offsets can, therefore, facilitate the identification of the best absorber/emitter heterojunction partners.

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.

Chemical functionalization of nanoparticles

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 which 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. In particular, it offers promise for improving catalytic activity and selectivity through optimization of the structure of the catalytically active site. Generally, the synthesis of nanoparticles involves surfactant molecules that bind to their surface, which stabilize the nuclei and prevent larger nanoparticles against aggregation by a repulsive force between the adsorbates, thus controlling 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 organic molecules at inorganic surfaces. Insights into how the adsorption influence the stabilities of the different nanoparticle facets unravelled. Based on calculated surface energies, the final shape/morphology of the nanoparticle is predicted using Wulff Construction.

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 theme, 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 toxic contaminants including arsenic (H3AsO3and H3AsO4 - the most common forms of As(III) and As(V), respectively) at the iron sulfide and oxide surfaces under pH different conditions. Our goal is 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 can also be provided for direct comparison with experimental data.

Research Collaborations

Our research group is always very keen to collaborate with leading experimental and theoretical groups.

Theoretical Collaborators

  • Prof. Nora de Leeuw FRSC, University of Leeds, UK
  • Prof. C. R. A. Catlow FRS, University College London, UK
  • Prof. Umesh Waghmare, JNCASR, India
  • Dr. David Scanlon, University College London, UK
  • Dr. Alberto Roldan, Cardiff University, UK
  • Prof. Evans Adei, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana

Experimental Collaborators

  • Dr. Jan Philipp Hofmann, Technical University of Eindhoven, The Netherlands
  • Prof. Emiel Hensen, Technical University of Eindhoven, The Netherlands
  • Prof. Bert Weckhuysen, Utrecht University, The Netherlands
  • Prof. Hirendra N. Ghosh, Director Institute of Nano Science and Technology (INST), Punjab, India
  • Prof. Stuart Irvine, Director Centre of Solar Energy Research (CSER), Swansea University, UK
  • Prof. Sandesh R. Jadkar, Director of The School of Energy Studies, Savitribai Phule Pune University, India.
  • Dr. Andrew Clayton, Centre of Solar Energy Research (CSER), Swansea University, UK
  • Dr. Claudia Longo, University of Campinas, Brazil
  • Prof. Chris Hardacre, University of Manchester, UK
  • Dr. Rajakumar Ananthakrishnan, Indian Institute of Technology Kharagpur (IIT Kharagpur).
  • Dr. Rupesh S. Devan, Indian Institute of Technology Indore (IIT Indore)


Dr. Sachin R. Rondiya (Postdoctoral Research Associate)

Dr Patrick Heasman (Postdoctoral Research Associate)

Russell William Cross (PhD Candidate)

Eloise Lewis (MChem Project Student)

Sophie Colton (MChem Project Student)

Connor Duggan (BSc. Project Student)

Lewis Old (BSc. Project Student)

Jemima Moorcroft (BSc. Project Student)

Past projects