Our Mission
The energy problem, environmental and health issues, as well as the recent economic struggles pose major challenges for current societies. Catalysis and materials science can play a major role in overcoming such challenges with the engineering of tailored materials suitable for applications such as the conversion of renewable feedstocks into chemicals and fuels, the storage of hydrogen, or the utilisation of CO2. Such applications are key in the development of efficient technologies and the improvement of the quality of life.
Our research efforts aim towards obtaining a fundamental understanding of the underlying physico-chemical processes during catalysis and materials synthesis. We develop and use multiscale computational methods to model, simulate and predict the properties of materials for desired applications.
Latest News
- 27/04/2026 - DPhil (PhD) in Chemistry IDLA: Path-Integral MD Model for Hydrogen Leakage from Storage Media. This Industrial Doctoral Landscape Award (IDLA) is an industry-EPSRC sponsored studentship available in our lab. For more details see the description on the vacancies page and follow the Oxford Graduate Courses page of this Studentship.
- 30/04/2026: Congratulations to Marvin for his first-author paper “Unravelling the Thermal Promotion of Associative NH3 Decomposition in the 2D Dion-Jacobson Perovskite HPrNb2O7: A Theoretical Investigation” which is now openly available in Applied Catalysis A: General. This is an invited paper, part of a special issue titled “Novel Catalytic Materials and Processes – A Special Issue Celebrating the Life and Achievements of Professor S C Edman Tsang”.
- 23/04/2026: Congratulations to Zeyu for his first PhD research paper titled “First-Principles-Based Kinetic Monte Carlo Simulations of Methane Steam Reforming on Stepped Ni Surfaces”, which is now published online in ACS Catalysis. Congratulations also to Sharath for his contributions to this work, and to our collaborator and co-author from Johnson Matthey, Carlos Fonte!
- 21/04/2026: A warm welcome to our new DPhil student Ison Hau! His research will focus on developing generative AI–accelerated approaches for the kinetic modelling of catalytic CO2 valorisation, combining machine learning with mechanistic simulation methods!