Welcome

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.

Here you will find information about who we are, what we do and how we do it. Please have a browse and ask questions!

News: PhD opportunities currently available through our EPSRC DTP Hub on Sustainable Plastics. Get in touch to discus project possibilities! (03/04/2020)

(Follow @a_logsdail for more regular updates!)

 


Research
Full list of publications available here.
Jump to:
- Crystalline materials
- Heterogeneous catalysts/catalysis
- Method development
- Precious-metal nanoparticles
 

Crystalline materials:

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.

 

Heterogeneous Catalysts/Catalysis:

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.

 

Method development:

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.

 

Precious-metal nanoparticles:

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.

 


Software

We develop:

ChemShell (QM/MM)
FHI-aims (QM)
NWChem (QM)
GULP (MM)
Tools
ASE

We use:

GPAW (QM)
OPTIM
Gamess-UK (QM)
DL_POLY (MM)
Phonopy
Bader Charge Analysis
DDSCAT



 


Current Members

Group Leader:

Dr Andrew Logsdail

Dr Andrew Logsdail

email: LogsdailA [at] cardiff.ac.uk
telephone: +44 2922 510 162
twitter: @a_logsdail

Postdoctoral Researchers:

Dr Lara Kabalan

Dr Lara Kabalan
(EP/S030468/1; PI: Prof. Richard Catlow)

"New trimetallic nanoparticles as catalysts for the conversion of carbon dioxide to renewable fuels"

email: KabalanL [at] cardiff.ac.uk

PhD Students:

Harry Jenkins

Harry Jenkins

"QM/MM investigations of the structural, electronic, and catalytic properties of TiO2 surfaces"

email: JenkinsHJ1 [at] cardiff.ac.uk

Andres Richards

Andres Richards
(CDT Catalysis; PI: Prof. Duncan Wass)

"Ethanol upgrading catalysis for advanced biofuels - a combined computational experimental study"

email: RichardsA18 [at] cardiff.ac.uk

Mahmoud Mansi

Mahmoud Mansi

"Controlling nanoparticle morphology through informed choice of polymer ligands"

email: MansiM [at] cardiff.ac.uk

Debbie Thacker

Debbie Thacker
(CDT Catalysis; PI: Prof. Phil Davies)

"Studies into the diffusivity of dopants in iron"

email: ThackerD [at] cardiff.ac.uk

Owain Beynon

Owain Beynon
(Coleg Cymraeg Scholarship)

"Optimisation of Sn-BEA for liquid phase catalysis"

email: BeynonOT [at] cardiff.ac.uk
twitter: @owainbeynon

Igor Kowalec

Igor Kowalec
(PI: Prof. Richard Catlow)

"Converting CO2 to liquid fuels over Pd-based trimetallic nanoparticles"

email: KowalecI [at] cardiff.ac.uk

Kushagra Agrawal

Kushagra Agrawal
(Commonwealth Split-site Scholarship; PI: Prof. Nanda Kishore, IIT Guwahati)

"Catalytic upgrading of bio-oil model compounds using state-of-the-art computational tools"

email: AgrawalK2 [at] cardiff.ac.uk
twitter: @kush2803

Jack Warren

Jack Warren
(PI: Prof. Davide Bonifazi, University of Vienna)

"Synthesis of boron-nitride-carbon molecular hybrids for sensing and thermal management applications"

email: WarrenJE [at] cardiff.ac.uk

MChem/MRes Students:

Luke Watson

Theo Wilkins

Hywel Reeves

BSc Students:

Aidana Nauruzbayeva

Anisha Lad

 


Past Members (Gone but not forgotten!)

PhD Students:

Anna Gould (2013/17)
"Properties of bimetallic AuAg nanoparticles for H2 production"

Publications: #1 #2 #3 #4 #5 #6

Stefan Nastase (2016/20)
"Computational study on the early stages of the Methanol to Hydrocarbons process"

Publications: #1

MSc/MSci/MChem Students:

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)

BSc Students:

George Woodburn (2018/19)

James Rodway (2017/18)

Prabesh Katawal (2016/17)

Tom Davies (2016/17)

Summer Students:

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)