Computational modelling strategies towards the next generation of green fuels via CO2 hydrogenation
The main objective of this thesis is to unravel the different reaction pathways for the reduction of CO2 to higher alcohols on different multicomponent materials adding the functionalities (C-C forming ability) to already existing hydrogenation catalysts, as well as to provide a new set of tools and/or code based on the DFT data that will be obtained. The knowledge obtained will be employed to design newer selective catalytic processes for a fast implementation at the industrial level.
This project follows the trajectory of the host group in the search for new green fuels. As already done for the CO2 conversion to methanol case, the applicability and the possibility of knowledge transfer has been taken into account since its inception as the potential of an HA catalyst from CO2 would be of extreme interest to the industry. For instance, in the methanol case, Maersk has recently presented a roadmap for the change of bottom of the barrel fuels into renewable methanol. In the perspective of the coming years, alternative higher power fuels like higher alcohols are also proposed after 2030. Similarly, such HA compounds could constitute the next generation of SAFs, sustainable aviation fuels, another sector difficult to decarbonize.
The Joan Oró (FI) Predoctoral Fellowships aim to fund the recruitment of predoctoral researchers in training. Moreover, the Joan Oró Programme promotes international mobility and additional training for predoctoral researchers in scientific and transversal skills.
Managed by AGAUR, the grants are part of the Strategic Plan of the Department of Research and Universities of the Government of Catalonia. They are co-funded by the European Social Fund Plus (ESF+), and their goal is to promote research, innovation, and knowledge transfer.
The main purpose of the Joan Oró Programme is to support doctoral studies within the Catalan research system, enabling the completion of high-quality PhD theses that contribute to researchers’ training and professional development.
Amb el suport del programa d’ajuts predoctorals Joan Oró del Departament de Recerca i Universitats de la Generalitat de Catalunya i Fons Social Europeu Plus.
Funded by the Joan Oró Predoctoral Fellowship Programme of the Department of Research and Universities of the Government of Catalonia and the European Social Fund Plus (ESF+).
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