(2ld) Catalyst Optimisation and Design for Heterogeneous Reaction Systems

Heterogeneous catalysis is a fundamental process that occurs in many natural and industrial systems. They are usually more efficient than other forms of catalysis since it allows for better separation and recycling of the catalyst. Many industrial processes rely on this form of catalysis, such as in the production of fertilisers, plastics, and fuels. Studying heterogeneous catalysis can lead to the development of more environmentally friendly processes by reducing the amount of waste generated and decreasing energy consumption.
Heterogeneous catalysis also plays an important role in gas-phase reactions, especially CO2 capture, which are critical for mitigating the negative effects of climate change. New and improved catalysts can be developed for such reactions through research, leading to the development of new technologies and products.
In summary, the study of heterogeneous catalysis is important for improving the efficiency and sustainability of industrial processes, promoting innovation, and advancing our fundamental understanding of chemistry. As, a final-year PhD student, I am interested in exploring the following research methods for the theoretical design and optimisation of heterogeneous catalysts for a given reaction process.

Developing a generalized automated toolbox for efficient catalyst screening and design- The computational design of catalyst materials is a high-dimensional structure optimisation problem that is limited by expensive quantum computation tools. Current implementations for catalyst design are very data-hungry and problem-specific. However, they can be made less data-dependent and transferable by employing catalyst search tools that are either inexpensive empirical/semi-empirical formalisms or based on relevant descriptor analysis or a combination of both. Herein, I propose a workflow for developing a generalised catalyst design scheme. It is based on a reverse catalyst optimisation problem that instead of optimising catalyst structures, focuses on optimising the corresponding surface reaction energies for maximum reactant conversion. The optimisation generates a list of the hypothetical catalyst with desired reaction energies that could be further used for screening real catalysts. Later on relevant reaction descriptors for direct comparison and screening of catalyst are constructed based on a sensitivity analysis.
Unlike the existing methods, this above-mentioned workflow can circumvent problems i.e., costly database generation, structure/energy optimization and problem specificity of solutions. It can enable preliminary examination of different catalyst compositions (including various d-block metals and p-block metals and metalloids) for activity and stability by reducing computational time 3 folds. This workflow is currently applied to gas-phase heterogeneous catalysis. Future work would be to expand the application to large molecule reaction systems like polymers.

Designing catalytic active sites using surface chemistry and quantum mechanical tools- The surface and interface of materials play critical roles in the activity and stability of catalyst material for a given chemical reaction. This is more evident when there are different chemical environments at the surface/interface, e.g. Single atom alloys (SAA), adatoms and dimers. SAAs are of particular interest due to the reduced use of precious metals compared with traditional catalysts. Also, their unique structure and easy amenability make them a medium for rational catalyst design. Therefore, understanding the atomic/molecular processes that occur at the surface/interface of such catalysts and further establishing activity relationships is the basis of designing high-performance SAA catalysts. This is where the above-mentioned automated catalyst optimisation workflow can play a crucial role. SAA catalysts can be designed based on the descriptors identified in the optimisation for higher catalytic performance.

Teaching interests:

I have experience supervising undergraduate courses: ‘Stress analysis in pressure vessel’ and ‘Introductory chemical engineering’. This includes developing lesson plans, questionnaires, grading and feedback sessions in both groups and one-to-one sessions.

My idea of teaching stems from the concept of constructivism and the zone of proximal development. I start with chapter-specific examples where the focus is to deliver the necessary theory, explain proper procedures, help students with their analysis and conclusions and provide feedback on their approaches. I also motivate them to share their unique approaches with the rest of the group. I then run these sessions sequentially for each chapter, with inclusive examples from previous chapters, highlighting the learning objectives of each session in accordance with Bloom’s taxonomy, i.e. Knowledge, Comprehension, Application, Analysis, Synthesis and Evaluation.

I believe that the main role of a teaching supervisor is to lead students through courses, teach new technical and analytical techniques and ensure a basic understanding of the subject. Therefore, I make sure to dedicate sufficient time to feedback sessions and my learning journal. I even arrange additional sessions for students who either needed extra revision sessions or want to explore the subject impact beyond the course materials. Lastly, I maintain a learning journal that I share with my peers who are new at supervision
I also have experience supervising master’s students on their research projects within our academic group. I am currently mentoring undergraduate interns by teaching them relevant technical skills and enabling a genuine research environment. This includes summarising their work in a high-quality report and/or an oral presentation.

With regard to mentoring, I always ask my interns about their greater research interests and motivations and make sure that the assigned tasks are inclined to them. I promote collaborative approaches and consistently present them with opportunities to realise their dreams. Like introducing them to different teams, inviting them to the group meeting and arranging sessions with my supervisor for his feedback and additional support.