opportunities to use new feedstocks and chemical intermediates. Acetylene is a potential feedstock for new sustainable green chemical processes, being a reactive chemical intermediate with the potential to be used in very selective reactions; however, research is needed to develop acetylene chemistry and processes. This project aims to explore and understand new catalysts for key reactions of acetylene using state-of-the-art ab initio modelling coupled with emergent artificial intelligence and machine-learning (AI/ML) approaches.

The project builds on the expertise of the supervisors in computational catalysis and is part of a broad international consortium of experimental and computational researchers funded via an EPSRC centre-to-centre award. The project outcomes will provide a broad platform for designing and optimising catalytic systems suitable for commercial exploitation.

opportunities to use new feedstocks and chemical intermediates. Acetylene is a potential feedstock for new sustainable green chemical processes, being a reactive chemical intermediate with the potential to be used in very selective reactions; however, research is needed to develop acetylene chemistry and processes. This project aims to explore and understand new catalysts for key reactions of acetylene using state-of-the-art ab initio modelling coupled with emergent artificial intelligence and machine-learning (AI/ML) approaches.

The project builds on the expertise of the supervisors in computational catalysis and is part of a broad international consortium of experimental and computational researchers funded via an EPSRC centre-to-centre award. The project outcomes will provide a broad platform for designing and optimising catalytic systems suitable for commercial exploitation.