Dr Andrew Logsdail
Lecturer in Catalytic & Computational Chemistry
- logsdaila@cardiff.ac.uk
- +44 (0)29 2251 0162
- 0.31d, Main Building, Park Place, Cardiff, CF10 3AT
- Available for postgraduate supervision
The desktop computer has revolutionised the way science is investigated. It is now routine to perform computational simulations that validate an experimental observation or hypothesis, but more interestingly it is increasingly feasible to make predictions about how chemical systems and materials will behave before they are even considered in the laboratory.
In my research group, we are interested in harnessing modern computers to maximise the impact of predictive computational simulations, with a specific focus on material properties and applications therein towards heterogeneous catalysis. The areas that we specialise our research in are:
- Investigating the structure, energetics and reactivity of precious-metal nanoparticles
- Modelling the material properties of bulk and surface regimes for metal oxides
- Simulating the chemical composition and reactivity of porous silicates and zeolites
- Developing computational software that can advance our understanding in all of the above.
Links
Personal Website: Andrew Logsdail
- 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
2020
- O'Malley, A. J.et al. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188, pp. 235-255. (10.1039/C6FD00010J)
- Sainna, M.et al. 2020. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol.. Faraday Discussions
2019
- Al Rahal, O.et al. 2019. Polymorphism of L-Tryptophan. Angewandte Chemie International Edition 58(52), pp. 18788-18792. (10.1002/anie.201908247)
- Sarma, P. . J.et al. 2019. Hydride pinning pathway in the hydrogenation of CO2 into formic acid on dimeric tin dioxide. ChemPhysChem 20(5), pp. 680-686. (10.1002/cphc.201801194)
- Nastase, S. A.et al. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21(5), pp. 2639-2650. (10.1039/C8CP06736H)
- Zhang, I. Y.et al. 2019. Main-group test set for materials science and engineering with user-friendly graphical tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations. New Journal of Physics 21, pp. -., article number: 13025. (10.1088/1367-2630/aaf751)
2018
- Lu, Y.et al. 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15(2), pp. 1317-1328. (10.1021/acs.jctc.8b01036)
- Logsdail, A. J.et al. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123(13), pp. 8133-8144. (10.1021/acs.jpcc.8b07846)
- Arrigo, R., Logsdail, A. J. and Torrente-Murciano, L. 2018. Highlights from faraday discussion on designing nanoparticle systems for catalysis, London, UK, May 2018. Chemical Communications 54(68), pp. 9385-9393. (10.1039/C8CC90324G)
- Buckeridge, J.et al. 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2(5), pp. -., article number: 54604. (10.1103/PhysRevMaterials.2.054604)
- Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91, article number: 32. (10.1140/epjb/e2017-80280-7)
- Logsdail, A. J., Paz-Borbon, L. O. and Downing, C. A. 2018. DFT-Computed trends in the properties of bimetallic precious-metal nanoparticles with Core@shell segregation. Journal of Physical Chemistry C 122(10), pp. 5721-5730. (10.1021/acs.jpcc.7b10614)
2017
- Logsdail, A. J.et al. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690, pp. 47-53. (10.1016/j.cplett.2017.10.027)
2016
- Gould, A. L.et al. 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7(21), pp. 4414-4419. (10.1021/acs.jpclett.6b02181)
- Logsdail, A.et al. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18(41), pp. 28648-28660. (10.1039/C6CP04622C)
2015
- Logsdail, A.et al. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642, pp. 58-65. (10.1016/j.susc.2015.06.012)
- Gould, A. L., Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119(41), pp. 23685-23697. (10.1021/acs.jpcc.5b03577)
- Gould, A. L.et al. 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119(41), pp. 23767-23773. (10.1021/acs.jpcc.5b07324)
- Rogers, S. M.et al. 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5(7), pp. 4377-4384. (10.1021/acscatal.5b00754)
- Buckeridge, J.et al. 2015. Polymorph engineering of TiO2: Demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27(11), pp. 3844-3851. (10.1021/acs.chemmater.5b00230)
- Mora-Fonz, D.et al. 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119(21), pp. 11598-11611. (10.1021/acs.jpcc.5b01331)
2014
- Sokol, A. A.et al. 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21098-21105. (10.1039/C4CP01900H)
- Logsdail, A., Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90(15), article number: 155106. (10.1103/PhysRevB.90.155106)
- Berger, D.et al. 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141(2), article number: 24105. (10.1063/1.4885816)
- Farrow, M.et al. 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2(2), pp. 248-263. (10.3390/inorganics2020248)
- Su, R.et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8(4), pp. 3490-3497. (10.1021/nn500963m)
- Catlow, C. R.et al. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16(39), pp. 21049-21061. (10.1039/C4CP00753K)
2013
- Logsdail, A., Johnston, R. L. and Akola, J. 2013. Improving the adsorption of Au atoms and nanoparticles on graphite via Li intercalation. Journal of Physical Chemistry C 117(44), pp. 22683-22695. (10.1021/jp405670v)
- Fennell, J.et al. 2013. A selective blocking method To control the overgrowth of Pt on Au Nanorods. Journal of the American Chemical Society 135(17), pp. 6554-6561. (10.1021/ja4003475)
- Logsdail, A., Li, Z. Y. and Johnston, R. L. 2013. Faceting preferences for AuN and PdN nanoclusters with high-symmetry motifs. Physical Chemistry Chemical Physics 15(21), pp. 8392-8400. (10.1039/c3cp50978h)
2012
- Logsdail, A. and Johnston, R. L. 2012. Predicting the Optical Properties of Core-Shell and Janus Segregated Au-M Nanoparticles (M = Ag, Pd). Journal of Physical Chemistry C 116(44), pp. 23616-23628. (10.1021/jp306000u)
- Logsdail, A. and Johnston, R. L. 2012. Interdependence of structure and chemical order in high symmetry (PdAu)N nanoclusters. RSC Advances 2(13), pp. 5863-5869. (10.1039/c2ra20309j)
- Chantry, R. L.et al. 2012. Overgrowth of rhodium on gold nanorods. Journal of Physical Chemistry C 116(18), pp. 10312-10317. (10.1021/jp212432g)
- Logsdail, A., Li, Z. Y. and Johnston, R. L. 2012. Development and optimization of a novel genetic algorithm for identifying nanoclusters from scanning transmission electron microscopy images. Journal of Computational Chemistry 33(4), pp. 391-400. (10.1002/jcc.21976)
- Heiles, S.et al. 2012. Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys. Nanoscale 4(4), pp. 1109-1115. (10.1039/C1NR11053E)
2011
- Logsdail, A. and Akola, J. 2011. Interaction of Au16Nanocluster with defects in supporting graphite: A density-functional study. Journal of Physical Chemistry C 115(31), pp. 15240. (10.1021/jp203274a)
2010
- Logsdail, A.et al. 2010. Theoretical and Experimental Studies of the Optical Properties of Conjoined Gold-Palladium Nanospheres. Journal of Physical Chemistry C 114(49), pp. 21247-21251. (10.1021/jp108486a)
2009
- Logsdail, A., Paz-Borbón, L. O. and Johnston, R. L. 2009. Structures and Stabilities of Platinum-Gold Nanoclusters. Journal of Computational and Theoretical Nanoscience 6(4), pp. 857-866. (10.1166/jctn.2009.1118)
- 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 heterogeneous catalysis, and is divided in to two complementary themes of software development and chemical materials simulation. Therefore, my research is implicitly multi-discipline as I work at the confluence of chemistry, physics, computer- and materials science. The focus of my PhD research, which was awarded in 2012 from the University of Birmingham, was the structural modelling of gold nanoparticles and bimetallic derivatives therein, to complement experimental characterisation. An interest in nanoparticle chemistry continues in my recent work, for which I focus on understanding the catalytic applications of metallic nanoparticles, specifically the binary combinations of precious-metals gold (Au), silver (Ag), palladium (Pd) and platinum (Pt), alongside experimental colleagues.
In addition to understanding the chemical properties of metallic nanoparticles, I have also been heavily involved in developments and applications of the hybrid quantum/molecular mechanical (QM/MM) software package “ChemShell”, and other complementary packages such as the QM software pacakge “FHI-aims”. These experiences have consolidated a broad skillset in software development, specifically the translation of chemical theory in to parallel computational implementations. My applications of QM/MM have been focused on understanding the chemical properties of catalytic materials and/or catalyst supports; A specific emphasis has been the photocatalyst TiO2, as well as basic metal oxides such as MgO and the catalytic properties of cation-doped siliceous systems.
In October 2016, I was appointed to a University-funded Research Fellowship at Cardiff University, and in October 2019 I was promoted to Lecturer in Catalytic and Computational Chemistry, which has allowed software development and chemical investigation of heterogeneous catalytic systems alongside the work of my experimental collaborators, with on-going interests including the reactivity of bimetallic AuAg and AuPd nanoparticles for e.g. H2O2 synthesis; the catalytic chemistry of defective TiO2 surfaces; and the use of zeolites for methanol to hydrocarbon transformation.
I am interested in supervising PhD students in the areas of:
- Development and application of novel QM/MM methodology
- Investigation of material properties of metal oxides and porous silicates
- Application of these materials towards heterogeneous catalysis, such as MTH
- Simulation of the structure and spectra for precious-metal nanoparticles
- Reactivity of nanoparticles as a function of their composition
- Investigation of the interaction between nanoparticles and supports, and the role of this interface in catalysis
Past projects
- 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 Andres Richards (2018 - present):
- Combining experiment and computation to identify homogeneous catalysts for upgrading ethanol to advanced biofuels
- Co-supervisor of Stefan Nastase (2016 - present):
- Using QM/MM techniques to identifiy the initial states in MTH within the zeolites ZSM-5 and Z-Y