Welcome

Hi! You've reached the group pages of Dr Andrew Logsdail. We investigate contemporary chemical topics using computation and modelling, and we 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: Where has the Summer gone?! As the academic year begins, we welcome Hannah to the group for her MChem project! (25/09/2023)

(Follow @a_logsdail for personal updates!)

 


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

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 publications ▾

 

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 publications ▾

 

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 publications ▾

 

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 publications ▾

 


Software

We develop and contribute to:

ChemShell (QM/MM)
FHI-aims (QM)
NWChem (QM)
GULP (MM)
CARMM
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
UKRI Future Leaders Fellow (MR/T018372/1), and Senior Lecturer in Catalytic & Computational Chemistry

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

Postdoctoral Researchers:

Dr Pavel Stishenko

Dr Pavel Stishenko
(MR/T018372/1)

"Embedded Cluster Modelling for Realistic Solid-State Systems"

Publications: #1 #2

email: StishenkoP [at] cardiff.ac.uk
profiles:

Dr Gabriel Bramley

Dr Gabriel Bramley
(MR/T018372/1)

"Embedded Cluster Modelling for Realistic Solid-State Systems"

Publications: #1

email: BramleyG [at] cardiff.ac.uk
profiles:

Dr Kushagra Agrawal

Dr Kushagra Agrawal
(EP/V056565/1)

"Sustainable Catalysis for Clean Growth"

Publications: #1 #2

email: AgrawalK2 [at] cardiff.ac.uk
profiles:

Igor Kowalec

Igor Kowalec
(EP/S030468/1; PI: Prof. Richard Catlow)

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

Publications: #1 #2 #3 #4

email: KowalecI [at] cardiff.ac.uk
profiles:

PhD Students:

Andres Richards

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

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

email: RichardsA18 [at] cardiff.ac.uk
profiles:

Debbie Thacker

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

"Studies into the diffusivity of dopants in iron"

email: ThackerD [at] cardiff.ac.uk
profiles:

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
profiles:

Harry Thomas

Harry Thomas
(Sponsor: Koch Technology Solutions)

"Modelling Approaches to p-Xylene Oxidation Catalysis"

Publications: #1

email: ThomasHN2 [at] cardiff.ac.uk
profiles:

Amit Chaudhari

Amit Chaudhari
(EP/V056565/1)

"Sustainable Catalysis For Clean Growth: Towards Whole System Modelling And Simulation"

email: ChaudhariA [at] cardiff.ac.uk
profiles:

Matt Robinson

Matt Robinson
(Sponsor: BP)

"Tuning Zeolite Catalysts using Organic Additives"

email: RobinsonMT1 [at] cardiff.ac.uk

Zhongwei Lu

Zhongwei Lu
(CSC Scholarship)

"Cu-based catalysts for the reduction of CO2 to ethanol"

email: LuZ30 [at] cardiff.ac.uk

Oscar Van Vuren

Oscar Van Vuren
(MR/T018372/1)

"Multiscale atomistic simulations of materials for photocatalytic hydrogen generation"

email: VanVurenO [at] cardiff.ac.uk

Akash Hiregange

Akash Hiregange
(Sponsor: BP)

"Controlling selectivity of catalysts through the interaction of cobalt with promoters: Using computational modelling"

email: HiregangeA [at] cardiff.ac.uk
profiles:

MPhil/MSc/MChem Students:

Ruaridh Davidson

Hannah Hughes

 


Open Positions

Sponsored or self-funded students/fellows are also always welcomed in the group. Some suggested funding sources are listed here, but this list is not exhaustive and please get in touch to discuss individual situations!

There are currently no funded positions available on specific projects.

 


Past Members (Gone but not forgotten!)

Postdoctoral Researchers:

Dr Lara Kabalan
(EP/S030468/1, 2019/23)

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

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

PhD Students:

Owain Beynon
(Coleg Cymraeg Cenedlaethol, 2019/23)

“Astudiaeth Gyfrifiadurol O Strwythur A Sefydlogrwydd Defnyddiau Mandyllog Anorganig”

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

Stefan Nastase (2016/20)

"Computational study on the early stages of the Methanol to Hydrocarbons process"

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

Anna Gould (2013/17)

"Properties of bimetallic AuAg nanoparticles for H2 production"

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

Visitors:

Junhao Huang, Liebniz Institute for Catalysis
(UK Catalysis Hub Travel Award, 2022)

Kushagra Agrawal, IIT Guwahati
(Commonwealth Scholarship, 2019/20)

Publications: #1 #2

Shayantan Chaudhuri, University of Warwick (2019)

Publications: #1 #2

MSc/MSci/MChem/MPhil Students

BSc Students

Summer Students