Hi! You've reached the group pages of Dr Andrew Logsdail. We are interested in Computational Chemistry, and are based in the Cardiff Catalysis Institute.
News: Congratulations to Stefan on another new paper, this time in ACS Catalysis, entitled "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations" (16/06/2020)
(Follow @a_logsdail for more regular updates!)
|Full list of publications available here.|
- Crystalline materials
- Heterogeneous catalysts/catalysis
- Method development
- Precious-metal nanoparticles
Understanding the structural, energetic and electronic properties of materials is crucial to harness them for technological applications. We have expertise in elucidating how structure affects the energetic stability and electronic properties of crystalline polymorphs, how intrinsic and extrinsic defects alter the electronic and energetic properties of materials, and how surfaces further change chemical and physical properties. Select example publications:
"Hybrid-DFT Modeling of Lattice and Surface Vacancies in MnO", J. Phys. Chem. C (2018), 123 (13), 8133.
"Moprhological Features and Band Bending at Nonpolar Surfaces of ZnO", J. Phys. Chem. C (2015), 119 (21), 11598.
"Band alignment of rutile and anatase TiO2", Nature Mater. (2013), 12, 798.
Tailoring materials to accelerate chemical reactions via catalysis is crucial for efficiently synthesising many important chemicals, and for delivering the energy revolution that will transfer society from fossil fuel to renewable resources. We have expertise in investigating how catalyst structure and composition affects catalysis, and how reaction profiles vary depending on reaction environments. Select example publications:
"Computational QM/MM investigation of the adsorption of MTH active species in HY and H-ZSM-5", Phys. Chem. Chem. Phys. (2019), 21 (5), 2639.
"Tailoring Gold Nanoparticle Charcteristics and the Impact on Aqueous-Phase Oxidation of Glycerol", ACS Catal. (2015), 5 (7), 4377.
"Designer Titania-Supported AuPd Nanoparticles for Efficient Photocatalytic Hydrogen Production", ACS Nano (2014), 8 (4), 3490.
Understanding of chemical properties is increasingly dependent on accurate physical models, whereby the behaviour and properties of a system can be tested. Implementation of these models in highly-parallelised software allows the investigation of complex systems, and for predictions to be made so that we can accelerate chemical discovery. We have expertise in the development of modern, parallelised computational software for simulations ranging through quantum mechanics, molecular mechanics and continuum modelling. Select example publications:
"Open-source, python-based redevelopment of the chemshell multiscale QM/MM environment", J. Chem. Theo. Comp. (2018), 15 (2), 1317.
"Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework", J. Chem. Phys. (2014), 141, 024105.
"Dopant-induced 2D-3D transition in small Au-containing clusters: DFT-global optimisation of 8-atom Au-Ag nanoalloys", Nanoscale (2012), 4 (4), 1109.
Discretised systems, such as nanoparticles, offer novel chemical and physical properties that are strongly dependent on the composition and size of the system. We have expertise in understanding how the structure of metallic nanoparticles, and their composition when doped with secondary elements, can change the chemical activity in catalysed reactions or in optical applications. Select example publications:
"DFT-computed trends in the properties of bimetallic precious metal nanoparticles with core@ shell segregation", J. Phys. Chem. C (2018), 122 (10), 5721.
"Controlling Structural Transitions in AuAg Nanoparticles through Precise Compositional Design", J. Phys. Chem. Lett. (2016), 7 (21), 4414.
"A Selective Blocking Method To Control the Overgrowth of Pt on Au Nanorods", J. Am. Chem. Soc. (2013), 135 (17), 6554.
We develop:ChemShell (QM/MM)
We use:GPAW (QM)
Bader Charge Analysis
|email:||LogsdailA [at] cardiff.ac.uk|
|telephone:||+44 2922 510 162|
|email:||KabalanL [at] cardiff.ac.uk|
"QM/MM investigations of the structural, electronic, and catalytic properties of TiO2 surfaces"
|email:||JenkinsHJ1 [at] cardiff.ac.uk|
"Ethanol upgrading catalysis for advanced biofuels - a combined computational experimental study"
|email:||RichardsA18 [at] cardiff.ac.uk|
|email:||MansiM [at] cardiff.ac.uk|
"Studies into the diffusivity of dopants in iron"
|email:||ThackerD [at] cardiff.ac.uk|
"Optimisation of Sn-BEA for liquid phase catalysis"
|email:||BeynonOT [at] cardiff.ac.uk|
"Converting CO2 to liquid fuels over Pd-based trimetallic nanoparticles"
|email:||KowalecI [at] cardiff.ac.uk|
|email:||AgrawalK2 [at] cardiff.ac.uk|
|email:||WarrenJE [at] cardiff.ac.uk|
Harry Thomas (CCP5)
Corey Maxwell (Nuffield)
Samuel Simon (Nuffield)
|Past Members (Gone but not forgotten!)|
Luke Watson (2019/20)
Theo Wilkins (2019/20)
Hywel Reeves (2019/20)
Shayantan Chaudhuri (2019)
Matthew Williams (2019)
Debbie Thacker (2019)
Rowan Hanson (2018/19)
Syeda Sara Junaid (2018/19)
Matthew Shaw (2019)
Daniel Latham (2018)
Scott Allan (2017/18)
Russell Cross (2017)
Luke Perrott (2016/17)
Yisha Xu (2015/16)
Shiny Mathew (2014/15)
Aidana Nauruzbayeva (2019/20)
Anisha Lad (2019/20)
George Woodburn (2018/19)
James Rodway (2017/18)
Prabesh Katawal (2016/17)
Tom Davies (2016/17)
Rowan Hanson (2019, CCP5)
Ceridwen Price (2019, CUROP)
Thomas John (2019, Nuffield)
Amarjit Singh (2019, Nuffield)
Samuel Watts(2018, CCP5)
Ioan Lloyd (2018, Nuffield)
Priyan Patel (2018, Nuffield)
Sophia Proud(2018, CUROP)
Joe Jackson-Masters (2017, CCP5)
Stephen Lloyd-Brown (2017, Nuffield)
Louis Munro (2017, Nuffield)
Daniel Nunes (2014)