Dr David Santos Carballal

Postdoctoral Research Associate (with Prof de Leeuw)

School of Chemistry

Email:
santoscarballald@cardiff.ac.uk
Telephone:
+44 (0)29 2087 4715
Location:
Room 1.77(AC), Main Building, Park Place, Cardiff, CF10 3AT
Available for postgraduate supervision
My research involves the application of ab-initio quantum chemistry methods (density functional theory) and classical techniques (interatomic potentials) to model the properties of functional materials. My work covers the solid state and surface chemistry of oxide and sulfide spinel systems as well as iron (hydr)oxides.
My research interests include:
  1. Energy materials for spintronic applications
  2. Site disordered solids
  3. Surface science and heterogeneous catalysts

Education and qualifications

  • 2011 – 2015: PhD in Computational Chemistry, University College London, UK.
  • 2010 – 2011: MRes in Molecular Modelling and Materials Science (Distinction), University College London, UK.
  • 2002 – 2007: BSc in Chemistry (Distinction), University of Havana, Cuba.

Career overview

  • 2015 – present: Postdoctoral Research Associate, School of Chemistry, Cardiff University, UK.
  • 2016: Visiting Postdoctoral Fellow, Materials Modelling Centre, University of Limpopo, South Africa.
  • 2014 – 2015: Research Assistant, Department of Chemistry, University College London, UK.
  • 2009 – 2010: Instructor in Physical Chemistry, Department of Physical Chemistry, Faculty of Chemistry, University of Havana, Cuba.
  • 2007 – 2009: Trainee Lecturer and Researcher in Physical Chemistry, Department of Physical Chemistry, Faculty of Chemistry, University of Havana, Cuba.

Editorial Activities

  • Reviewer/Referee: Chemistry of Materials, Surface Science, Journal of Alloys and Compounds, Philosophical Magazine, Materials, Minerals, Physical Chemistry Chemical Physics (PCCP).

Public engagement

  • 2017: Supporting the South East Wales Local Section of the Royal Society of Chemistry (RSC) exhibit at the Tafwyl, Cardiff, Wales, United Kingdom.
  • 2016: Supporting the South East Wales Local Section of the Royal Society of Chemistry (RSC) exhibit at the National Eisteddfodd, Abergavenny, Wales, United Kingdom.

Honours and awards

  • 2017: Best Oral Contribution Prize, sponsored by the catalysis journal ChemCatChem (Wiley-VCH) and presented by the Organising Committee of the 2017 Meeting of the Spanish Catalysis Society SECAT, Oviedo, Spain.
  • 2016: “DST-NRF Fellowship for Early Career Researchers from the United Kingdom” awarded for a Visiting Postdoctoral Fellowship at the Materials Modelling Centre of University of Limpopo, South Africa.
  • 2013: CO2Chem Bursary award for attendance to the ICCDU XII.
  • 2010: Overseas Research Scholarship from the UCL Industrial Doctorate Centre in Molecular Modelling and Materials Science, London, UK.
  • 2010: UCL Global Excellence Graduate Scholarship, London, UK.
  • 2001: Bronze medal, XXXIII International Chemistry Olympiad, Mumbai, India.

Professional memberships

  • Member of the Royal Society of Chemistry (MRSC).

Speaking engagements

Invited Talks

  • Invited workshop entitled “Electronic Structure Calculations Using VASP” presented at the Chem4energy Annual Meeting 2017, University of Namibia, Windhoek, Namibia, 2017.
  • Invited speaker with talk entitled “Modelling the solid state and surface chemistry of magnetite and related spinel-structured materials” presented at the Johnson Matthey Academic Day, Council for Scientific and Industrial Research (CSIR), Pretoria (Tshwane), South Africa, 2016.
  • Invited speaker at departmental seminar with talk entitled “Modelling the solid state and surface chemistry of magnetite and related spinel-structured materials” presented at North-West University, Potchesftroom, South Africa, 2016.
  • Invited speaker with plenary talk entitled “Molecular modelling applications to solid state and surface chemistry” presented at the University of Limpopo Research Day, Polokwane, South Africa, 2016.
  • Invited workshop entitled “Electronic Structure Calculations Using VASP” presented at the CHPC National Meeting 2015, Council for Scientific and Industrial Research International Convention Centre (CSIR – ICC), Pretoria (Tshwane), South Africa, 2015.

Contributed Talks

  • Speaker with talk entitled “Modelling the initial stages of the greigite Fe3S4(001) surface oxidation by water” presented at the Goldschmidt2017, Paris, France, 2017.
  • Speaker with talk entitled “Theoretical Simulation of the Catalytic CO2 Activation and Dissociation on the Major Magnetite Fe3O4 Surfaces” presented at the Meeting of the Spanish Catalysis Society (SECAT’17), Oviedo, Spain, 2017.
  • Speaker with talk entitled “The chemistry of H2O at magnetite (Fe3O4) and greigite surfaces (Fe3S4)” presented at the Characterisation of Metal Particle Workshop, GlenShiel, South Africa, 2016.
  • Speaker with talk entitled “Density functional theory study of the early oxidation processes on the greigite Fe3S4(001) surface by water” presented at the 16th International Conference on Theoretical Aspects of Catalysis (ICTAC-16), Zakopane, Poland, 2016.
  • Speaker with talk entitled “Density functional theory study of the greigite (Fe3S4) surface to bulk oxidation” presented at the UK’s HEC Materials Chemistry Consortium (MCC) 2nd Conference “Modelling of Advanced Functional Materials Using Terascale Computing”, Cardiff University, UK, 2016.
  • Speaker with talk entitled “DFT studies of the major magnetite (Fe3O4) surfaces for CO2 capture” presented at the The Science behind CO2 Capture and Conversion Conference (SEADIM 10), Varadero, Cuba, 2015.
  • Speaker with talk entitled “Structures, stabilities and redox properties of magnetite (Fe3O4) surfaces: a DFT study” presented at the 2014 Centre for Doctoral Training in Computational Chemistry and Materials Science Industry Day, University College London, UK, 2014.
  • Speaker with talk entitled “Catalytic conversion of CO2 by magnetite (Fe3O4): a density functional theory study” presented at the 12th International Conference on Carbon Dioxide Utilization (ICCDU XII), Alexandria, VA, USA, 2013.
  • Speaker with talk entitled “From tropical to cold computational chemistry” presented at the Christmas Lunchtime Get Together – Pecha Kucha, University College London, UK, 2012.
  • Speaker with talk entitled “DFT studies of the bulk, surfaces and adsorption properties of magnetite” presented at the 2012 Centre for Doctoral Training in Computational Chemistry and Materials Science Industry Day, University College London, UK, 2012.

2018

2017

2016

2015

2014

2013

2008

Teaching Experience

  • 2017: Introduction to VASP calculations on the Centre for High Performance Computing, South Africa, webinar, online.
  • 2016: PhD co-supervisor of David M. Tshwane from the University of Limpopo and Fredy Selowa from University of Limpopo.
  • 2013 – 2014: Marking laboratory scripts of CHEM1101 (Basic Inorganic Chemistry), Department of Chemistry, University College London, UK.
  • 2013– 2014: MSci final year Research Project co-supervisor of Tsui Ying Li, Department of Chemistry, University College London, UK.
  • 2008 – 2010: Preparatory course of General Chemistry, Department of General Chemistry, Faculty of Chemistry, University of Havana, Cuba.
  • 2007 – 2008: Warden at a university student residence, University of Havana, Cuba.
  • 2005 – 2007: Student Assistant of General Chemistry and Physical Chemistry. Main duties were to give tutorials as well as demonstrate in laboratories and mark laboratory scripts, General and Physical Chemistry Departments, Faculty of Chemistry, University of Havana, Cuba.

Scientific Research

  • Since 2016: First-principles study of the surface properties of LiMn2O4 and its interaction with the electrolyte elements of lithium-ion batteries, in collaboration with Prof. Phuti E. Ngoepe, University of Limpopo, South Africa.
  • Since 2014: Electronic structure calculations of the CO2 activation and conversion over transition metal sulfide and oxide surfaces and molecular dynamics simulations of their interaction with capping agents, with Prof. Nora H. de Leeuw, Cardiff University, UK.
  • 2011 – 2014: Density functional theory modelling of the CO2 reduction catalyzed by magnetite (Fe3O4) surfaces, supervised by Prof. Nora H. de Leeuw, University College London, UK.
  • 2010 – 2011: Atomistic simulations based on interatomic potentials of the interaction between hydroxamic acid and goethite (α-FeOOH) surfaces, supervised by Prof. Nora H. de Leeuw, University College London, UK.
  • 2005 – 2010: Density functional theory calculations of rotational barriers and NMR parameters of furan derivatives, supervised by Prof Carlos Pérez and Dr Reynier Suardíaz, University of Havana, Cuba.