Friday, 05 November 2021 12:00

VIRTUAL PRESENTATION BY

 Dr Sarah Guerin and Dr Matthias Vandichel

Bernal Institute

ABSTRACT – Presentation 1

Electrocatalysts for the oxygen evolution reaction (OER) are indispensable for water-splitting systems in producing hydrogen (HER) and other energy storage chemicals from excess renewable energy. The development and understanding of various heterogeneous electrocatalyst systems will be necessary to reach sustainable development goals. In this talk, recent computational electrocatalysis results for various OER and HER catalysts will be addressed, supporting experimental electrochemists with computational results. [1-7] Finally, latest research results on the computational study of metal-hydrides in the framework of the EU-FET proactive project HERMES will be presented. [8]

References:

  1. Oxygen Evolution on Metal-oxy-hydroxides: Beneficial Role of Mixing Fe, Co, Ni Explained via Bifunctional Edge/acceptor Route, M. Vandichel, M. Busch, K. Laasonen (2020) ChemCatChem, 12, 1436 – 1442, doi:10.1002/cctc.201901951
  2. Oxygen Evolution and Reduction on Fe-doped NiOOH: Influence of Solvent, Dopant Position and Reaction Mechanism, M. Vandichel, K. Laasonen, I. Kondov (2020) Topics in Catalysis 63, 833 – 845, doi:10.1007/s11244-020-01334-8
  3. Oxygen-Evolution Reaction by a Palladium Foil in the Presence of Iron, N. Akbari, I. Kondov, M. Vandichel, P. Aleshkevych, M.M. Najafpour (2021), Inorganic Chemistry, 60, 5682 − 5693, doi:10.1021/acs.inorgchem.0c03746
  4. Water Oxidation at Neutral pH using a Highly Active Copper-Based Electrocatalyst, H.A. Younus, Y. Zhang, M. Vandichel, N. Ahmad, K. Laasonen, F. Verpoort, C. Zhang, S. Zhang (2020) ChemSusChem, 13, 5088 – 5099, doi:10.1002/cssc.202001444
  5. Understanding the Dynamics of Molecular Water Oxidation Catalysts with Liquid Phase Transmission Electron Microscopy: The Case of Vitamin B12, Z. Abdi, S.E. Balaghi, A. Sologubenko, M.-G. Willinger, M. Vandichel, J.-R. Shen, S. Allakhverdiev, M.M. Najafpour, G. Patzke, ACS Sustainable Chemistry & Engineering (2021), 9(28), 9494–9505, doi:10.1016/j.ijhydene.2021.09039
  6. The Importance of Identifying True Catalyst to Use Randles-Sevcik Equation to Calculate Turnover Frequency, Z. Abdia, M. Vandichel, A. S. Sologubenko, M.-G. Willinger, J.-R. Shen, S.I. Allakhverdiev, M.M. Najafpour, International Journal of Hydrogen Energy (2021), 46(76), 37774-37781, doi:10.1016/j.ijhydene.2021.09039
  7. Understanding the activity of high aspect ratio PtRu electrocatalyst on single walled carbon nanotubes for enhanced hydrogen evolution catalysis in alkaline medium, S.M.A. Farhan, R. L. Arevalo, M. Vandichel, K. Mustonen, F. Speck, R. Backhouse, H. Jiang, O. Sorsa, S. Cherevko, T. Kallio, submitted.
  8. Manuscripts in preparation, URLs: https://cordis.europa.eu/project/id/952184, http://hermesproject.eu/

ABSTRACT – Presentation 2

This talk will look at Dr Guerin’s work on utilising Density Functional Theory (DFT) to predict the material properties of crystals. Starting with simple amino acid crystals, these DFT calculations have enabled the development of several eco-friendly sensing technologies, based on the phenomenon of piezoelectricity. Non-centrosymmetric biomolecular crystals of all shapes and sizes demonstrate this linear electromechanical coupling, and candidates can be screened using computational chemistry prior to experimental exploitation. Predictive screening also allows us to develop a toolkit of desirable unit cell features that can be used to enhance the piezoelectric response of bio-piezoelectrics. This talk will also highlight the role DFT can play in pharmaceutical screening of active pharmaceutical ingredients, co-formers, and excipients, through a few recent case studies.

ABOUT THE PRESENTERS

Dr Matthias Vandichel is a Chemical Engineering Faculty member of UL’s Department of Chemical Sciences with >9 years after PhD-experience in computational catalysis, molecular modelling, and chemical reaction engineering. He leads a dynamic multidisciplinary research team (Materials and Catalysis Modelling Group – https://macatamo-group.com). During his career, he has collaborated extensively with experimental partners, serving them as an idea-generator, exploring various topics and fields within catalysis and electrocatalysis. Being engaged in combined experimental/computational catalysis research collaborations, Matthias acted as pioneer in elucidating the nature of catalytically active sites. Within the electrocatalysis field, he presented the first detailed computational proofs (1) for alternative mechanisms to explain the activity of mixed metal oxyhydroxides as abundant, and cheap oxygen evolution catalysts at alkaline pH, and (2) for the electrochemical decomposition of some molecular oxygen evolution catalysts. Since joining UL, Matthias has obtained about €1M in research funding, with a total value of >€5M in projects he is participating in. He is currently a Fellow of the Royal Society of Chemistry (FRSC), Member of the Institution of Chemical Engineers (IChemE) and Member of the Materials Research Society (MRS). He has (co)authored >54 publications cited over 3000 times (H-index = 27 – Google Scholar).

Dr Sarah Guerin graduated with a BSc in Applied Physics in 2015 and was awarded her PhD in 2018 from the University of Limerick. She currently works on both in-silico and ex-silico engineering of biomolecular crystals, primarily for application areas in eco-friendly sensing and pharmaceuticals. She has been awarded the British Association of Crystal Growth Young Scientist of the Year Award and the IEEE Dilis Das Gupta Memorial Award. She currently works in Professor Damien Thompson’s molecular modelling group and is lecturing in UL’s Physics Department.

For further information, please contact: matteo.lusi@ul.ie