Group Members

    2019/06: From left to right: Yali, Ilaria, David, Spyridon, Cameron, Fabian, Alberto, Antonio, Xiuyuan and Samantha.


Julien Engel

    Julien studied Chemistry at RWTH Aachen University (Germany) and graduated with an MSc degree in 2012. In the same year, he started his doctoral studies in the group of Prof. Dr C. Bolm at the Institute for Organic Chemistry at RWTH Aachen University. He was awarded a PhD (Dr. rer. nat.) in 2017. His research was focused on the computational investigation of organic reactions and the modelling of enzyme-inhibitor interactions with density functional and molecular mechanics methods. During his doctoral studies, he was a member of the DFG international research training group “SeleCa – Selectivity in Chemo- and Biocatalysis” of RWTH Aachen University and Osaka University. In 2014 he received a scholarship from the German Academic Exchange Service (DAAD) to perform a research project at Bergen University (Norway) in the group of Prof. Dr V. R. Jensen. In 2017, Julien joined the Roldan research group as a post-doctoral researcher. His current research is focused on the nucleation and growth of metal nanoparticles on different supports.  

PhD Students

Xiuyuan Lu

     Xiuyuan graduated in 2015 with a Bachelor of Engineering from Northeastern University in China. Then he joined the School of Metallurgical Engineering at Central South University as a master student and graduated in 2018. He has substantial research experience from projects in the metallurgical process and synthesis of metal materials. His PhD project is the study of mono- and bi- metallics catalysts on graphitic supports to perform the decomposition of amine compounds and produce hydrogen. He will simulate the catalysts and explore the catalytic mechanisms to unravel the structure-reactivity relationship. China Scholarship Council sponsors this project and PhD studies. --- 2018/--  

Fabian Morteo Flores

    Originally from Mexico (Tampico). Fabian carried out his bachelor (BEng - 2013) and the master in chemical engineering (MSc-2015) in the Instituto Tecnologico Ciudad Madero. In 2014, he worked in the Universidad of Mexico (Unadm) as a teacher in several subjects related to sustainable energies and joined the group in 07/2018 to expand its knowledge on biomass conversion. In particular, his interests are the study of new catalysts in Hydrodesulfurization (HDS) and hydrodeoxygenation (HDO) processes. His PhD project focusses in the research of mono- and bi- metallics catalysts with different supports (e.g. Al2O3, CeO2) to perform the HDO of oil pyrolysis of different compounds (e.g. guaiacol, phenol, anisole) as model compounds. One characteristic of this project is the performance of computer simulations to understand the structure, stability, mechanism, and reactions on these materials. This project and the PhD studies are sponsored by CONACYT - Mexico. In his free time, he likes to watch series, movies, to travel and to try new and existing new things. --- 2018/--  

Cameron Beevers

    Cameron is a dedicated chemist who graduated from the University of Wolverhampton. He had multiple projects in collaboration with researchers at the University of Birmingham. Currently being sponsored by the School of Chemistry at Cardiff University, he is undertaking a PhD in the nucleation, growth and coalescence of colloidal nanostructures. --- 2017/--  

Samantha Francis

    Samantha graduated with a BSc degree in Chemistry from Cardiff University, during which time a final year computational project, “Overview of hemiacetal formation” was undertaken using VASP. In 2013, qualified teaching status was achieved with Cardiff Metropolitan University, and this was followed by two years of teaching in a state-run secondary school in Berkshire. Samantha commenced her MSc in Catalysis in 2015 with Cardiff University, during this time, a project regarding research for catalytic pathways to propylene glycol from lactic acid was completed. Samantha is currently working on a PhD with the Roldan research group for which the title is “Computational methods for multi-scale catalysis”. The research focuses on using computational methods to study nucleation and growth of metal nanoparticles on various surfaces, followed by a study of agglomeration of metal nanoparticles that deactivate the catalytic surface. --- 2016/--  

Gael Gobaille-Shaw

    Hosted at Bristol University, Gael is doing a PhD sponsored by the CDT in Catalysis, which is a consortium of Bristol University, Bath University and Cardiff University. While based in Bristol, Gael is regularly at Cardiff University where he carries out computational simulations of his experimental systems, e.g. electrochemical reduction of CO2. --- 2015/--  

Research Projects Members

David Saadatmandi

    David is an outstanding student from Cardiff University, which joined as part of the CUROP programme. He is developing neural networks in collaboration with our colleagues in Math for describing accurate interatomic potentials. --- 2019  

Ilaria Barlocco

    Ilaria is a PhD student from A. Villa's group at Milan University. She is working on computational models to rationalise her experiments on hydrogen generation.--- 2019  

Marco Bedendi

    Marco was an active student research at the University of Milan when he visited us to carry a computational study of CO2 reduction on Au nanoparticles supported on TiO2. --- 2019  

Ross Parkes

    Ross did his Research Project with us and decided to pursue a Master in which he will advance in the decomposition of H-carriers on large nanoparticles. --- 2018/19  

Daniel Tyler

    Daniel is an MChem at Cardiff University. He will study the production of hydrogen upon catalytic decomposition of H-carriers on metal nanoparticles. --- 2018/19  

Former Members

Sumeyye Atmaca

     Sumeyye is a final year student at the Boğaziçi University in Turkey. She is interested in environmental mitigation and will spend three months in the group. During this time, she will study the design of supported catalysts on activated graphite supports. --- Summer 2018  

Elise Schwartz

    Elise is visiting us for six months. Originally from Ecole Centrale de Marseille, her natural curiosity brought her attention to computational chemistry and is working with Dr J Engel in the simulation of defective CeO2 decorated with metal nanoclusters. --- Summer 2018  

Christian Donohoe

    Currently in his fourth year of Chemistry at Cardiff University, Christian is performing a combined experiment-modelling project. He is testing metal particles for the decomposition of H2-carriers under the supervision of Dr N Dimitratos while simulating the reaction mechanism in our group. --- 2017/18  

Jonathan Harding

    Jonathan is carrying out his MChem project combining theory and experiment (Dr C Hammond group) to unravel the resilience of supported metal nanoparticles under reaction conditions. --- 2017/18  

Samuel Bosley