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Combined operando spectroscopy with model-based experimental design to study the mechanism of catalytic surface reactions

Combined operando spectroscopy with model-based experimental design to study the mechanism of catalytic surface reactions


Global warming from CO2 emissions is one of the greatest challenges facing mankind. Catalysis offers the potential to utilize CO2 as a carbon source, however improved catalysts are required. To unlock the potential of catalytic CO2 conversion, it is neccessary to observe catalysts in-action ‘in-operando’ to design improved active sites and more active/selective and energy efficient processes. Operando spectroscopy is an effective technique in investigating the reactions that take place on catalyst surface. Combining operando spectroscopy with kinetics (spectrokinetics) offers a powerful approach for studying the underlying mechanism of the reaction. This approach can enhance our understanding of the surface reactions and further elucidate the role of surface intermediates in real time of reaction. In this work, the evolution of the concentration of reactants, surface species and products will be used jointly in kinetic modelling to understand the mechanism of the reaction. In most kinetic studies, the procedure leading to a possible reaction mechanism is experiment- and time-intensive. Therefore, in this research, model-based design of experiment (MBDoE) techniques will be employed in designing a set of experiments to obtain the most informative data for development of kinetic model.
Overall, this research project intends to integrate operando spectroscopy with microkinetic modelling to rational design and optimization of new efcient catalytic systems for conversion of CO2.
The project aims at:
1. Optimizing operando spectroscopy set-up
2. Developing alternative kinetic models from microkinetic analysis
3. Employing MBDoE techniques to operando spectroscopy system
4. Identification of reaction mechanism and precise estimation of kinetic parameters
5. Investigating the correlation of surface species with observed reactivity




Gower Street
Wc1e 6bt London

United Kingdom

Activity type

Higher or Secondary Education Establishments

EU Contribution

€ 212 933,76

Project information

Grant agreement ID: 837794


Grant agreement signed

  • Start date

    1 March 2020

  • End date

    28 February 2022

Funded under:


  • Overall budget:

    € 212 933,76

  • EU contribution

    € 212 933,76

Coordinated by:


United Kingdom