Computational Nano-Materials And Catalysis: Modelling of Structural and Magnetic Properties of Bare and Ligand-Protected Cobalt Nanoparticles

Lead Research Organisation: Cardiff University
Department Name: Chemistry


Cobalt is a material with interesting magnetic properties and potential catalytic applications. This research proposal aims to develop robust computational models to provide quantitative insight at the atomic level into the structures, physico-chemical and magnetic properties of cobalt and cobalt oxide nano-particles and their catalytic potential. The research will focus on a number of areas: (i) The effect of surfactants on nano-particle growth and self-assembly; (ii) Surface oxidation and oxygen diffusion; (iii) The formation of core-shell nano-particles; (iv) Surface reactivity and the effect of the magnetic properties on catalytic pathways and mechanisms.


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/R512503/1 01/10/2017 30/09/2021
2095628 Studentship EP/R512503/1 01/10/2017 30/09/2021 Barbara Farkas
Title A Nanoparticle Walks into a Tumour (and Other Biomedical Challenges): Towards a Morphology, Size, and Shape of Perfect Anti-Cancer Agents 
Description This digital image was created to bring the abstract concept of implementation of nanoparticle entities within biomedical applications closer to members of general public. It clarifies nanoparticle's general appearance, the process of nanoparticle functionalisation, and the course of their incorporation in the biomedical treatment. 
Type Of Art Artwork 
Year Produced 2018 
Impact This digital image was showcased at Images of Research exhibition in Cardiff in December 2018 which was open to general public and encouraged postgraduate students to get familiar with topics outside their specialisation fields. It received positive feedback and formidable interest from visitors. It was also a part of the ARCHER Image and Video Competition where it was expected to promote biomedical research within the computational modelling society. 
Description Research funded by this award has given atomic-level insights in:
-behaviour and reactivity of cobalt nanoparticles
-protection strategies for application of cobalt nanoparticles in biomedicine
-changes in magnetisation of cobalt nanoparticles induced through ligand functionalisation
-modified approach for design of bi- and tri-metallic platinum-cobalt nanoparticles for application in fuel cell technology
Exploitation Route The outcomes of this research are expected to:
-give valuable modelling input for synthesis of protected cobalt nanoparticles to be used in medical treatments
-be expanded in the future through continuous academic efforts on the same problematics within our group
-stimulate development of new experimental techniques for synthesis of multi-metallic nanoparticles with alloying cores which have through our simulations shown promising performance as fuel cell cathode materials and potentially extend the range of their applications
Sectors Energy,Pharmaceuticals and Medical Biotechnology

Description Improving PtCo bimetallic nanoparticles for oxygen reduction reaction - Au doping and AuCo core alloying 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution I have conducted a series of density functional theory calculations, generated and analysed all the data that is being reported as an outcome of the collaboration.
Collaborator Contribution Partners have given the idea for the starting material and have had a significant intellectual input throughout the project. They provided access to additional super-computing facilities.
Impact Full length article published in the Journal of Physical Chemistry C
Start Year 2019