Dr Andrew Logsdail

Biography

• 2008 – 2012   PhD, Chemistry, School of Chemistry, University of Birmingham, UK
• 2006 – 2008   MRes, Materials and Nanochemistry, School of Chemistry, University of Birmingham, UK
• 2003 – 2006   BSc, Natural Sciences (2:1 with honours), School of Chemistry, University of Birmingham, UK

Professional memberships

• 2019 –            Fellowship of the Higher Education Authority
• 2015 –            Chartered Chemist, Royal Society of Chemistry
• 2006 –            Member, Royal Society of Chemistry

Academic positions

• 2019 –             Lecturer in Catalytic and Computational Chemistry, Cardiff University, UK
• 2016 – 2019   University Research Fellow, School of Chemistry, Cardiff University, UK
• 2014 – 2016   Ramsay Research Fellow, Department of Chemistry, University College London, UK
• 2012 – 2014   Postdoctoral Research Associate, Department of Chemistry, University College London, UK

Publications

• Date
• Type
• Selected

Teaching

• CH0002: Thermodynamics, Kinetics and Equilibria
• CH2301: Training in Research Methods
• CH2325: BSc Research Project
• CH2401: MChem Research Project
• CH3206: Key Skills for Chemists
• CH3407: Advanced Materials

My research focuses on the computational modelling of catalytic materials, and is divided in to two complementary themes of software development and chemical materials simulation. My research group is embedded within the Cardiff Catalysis Institute, which has allowed software development and chemical investigation to complement on-going investigations of homogeneous and heterogeneous catalytic systems. Computational catalysis is a fast-growing and exciting field due to the possibility of testing and tuning reactive systems on the computer before exhaustive laboratory investigation; Alongside the work of my experimental collaborators, I have on-going interests in:

• the reactivity of multi-element nanoparticles for e.g. H₂O₂ synthesis and CO₂ reduction;
• the catalytic chemistry of defective TiO₂ surfaces;
• the structure and application of zeolites for MTH and biomass transformation;
• the upgrading of ethanol to butanol using Ru-based homogeneous catalysts;
• the structure and properties of dopants in steel.

Our work to develop state-of-the-art computational models is realised through the hybrid quantum/molecular mechanical (QM/MM) software package “ChemShell”, and other complementary packages such as the QM software packages “FHI-aims” and "NWChem". These experiences have consolidated a broad skillset in our group in the field of software development, specifically the translation of chemical theory in to parallel computational implementations. The QM/MM approach opens up exciting opportunities that are inaccessible with mainstream methods, such as using high-level theory or modelling electronically charged systems. My applications of QM/MM focus on understanding the chemical properties of catalytic materials and/or catalyst supports; increasingly this now also considers homogeneous systems as well as heterogeneous.

Supervision

I am interested in supervising PhD students that want to use computation for:

• Development and application of novel QM, MM and QM/MM methodology
• Investigation of properties of crystalline materials, and how doping affects these properties
• Application of materials towards heterogeneous and homogeneous catalysis, such as MTH and biofuel upgrading
• Simulation of the structure, spectra and reactivity for precious-metal nanoparticles
• Investigation of the interaction and coupling of multi-compenent catalytic systems (i.e. catalyst, support and solvent), and understanding how this affects reactivity.

Past projects

• Primary supervisor of Owain Beynon (2019 - present):
  • Using QM simulation to understand the process of insertion of Lewis acids into zeolitic frameworks, and subsequent applications to biomass upgrading.
• Co supervisor of Debbie Thacker (2019 - present):
  • Combining experiment and MM simulations to identify the effect of dopant elements on industrial-grade steel (sponsored by Cogent).
• Co-supervisor of Andres Richards (2018 - present):
  • Combining experiment and DFT computation to identify homogeneous catalysts for upgrading ethanol to advanced biofuels (sponsored by BP).
• Primary supervisor of Harry Jenkins (2017 - present):
  • Developing robust selection rules for designing QM/MM models, with applications in modelling surface defects and catalytic chemistry.
• Co-supervisor of Stefan Nastase (2016 - 2019):
  • Using QM/MM techniques to identifiy the initial states in MTH within the zeolites ZSM-5 and Z-Y.