INPhINIT Incoming Fellowship – Fighting Global Warming by Tuning MXene Materials as Catalysts for CO2 Conversion
francesc.vines@ub.edu
A rational catalyst design research process is outlined, joining theoretical and experimental investigations, and composed of 3 linked Working Packages (WPs).
i) Theoretical RWGS exploration on MXenes, targeting existing light high- surface-area MXenes, and using cutting-edge quantum, evolutionary, and machine-learning methodologies to examine key reaction steps to determine best a priori candidates.
ii) MXene synthesis and characterization, using well-established F-containing or F-free protocols MXene extraction protocols, and exploring new microwave radiation synthesis.
iii) RWGS catalytic testing and tuning, maximizing the catalyst activity and selectivity to allow a continuous RWGS catalysis at mild reaction conditions.
The achievement of these three WPs will allow delivering a handful of selected MXene-based catalysts for the efficient CO2 conversion, tested at low and medium scales, with the door open to their large scale implementation, and the concomitant environmental and economic benefits that such a waste-to-product CO2 model change will have.
The work will be carried out in an outstanding scientific environment, where learning from other theoretical groups of the IQTCUB or experimental partners of the UB is highly stimulated, including periodic seminars, discussion tables, invited guests talks, and encouraging the student to develop new scientific approaches. The PhD will have the opportunity to collaborate and carry out short PhD stays with field leaders at an international level, such as with Prof. José R.B. Gomes at the Aveiro Institute of Materials (Portugal) or Prof. Jose A. Rodriguez at the Brookhaven National Laboratory (US). The PhD will be trained in scientific writing to deliver results published in highly-ranked peer-reviewed journals, opting for their open-access, and training in scientific presentations will allow the PhD to disseminate the work in international conferences.
https://www.iqtc.ub.edu
This is the homepage of the Materials & Catalysis group at the UB, where the experimental part will be conducted; notice the available equipment ready to carry out the experimental synthesis, characterization, and catalytic tests.
http://www.qi.ub.es/matcat/eng%20portada.htm
This is the homepage of the Barcelona Supercomputing Facilities, where the Marenostrum IV supercomputer, among the largest in the EU, is hosted.
https://www.bsc.es
This webpage shows the facilities of ALBA synchrotron, situated in Bellaterra, at the outskirts of Barcelona, will all the different available working lines.
https://www.cells.es/en/home
The Novel Materials Discovery (NOMAD) platform is to be used to store the computational generated data, allowing and contributing in the fair share of scientific data, plus offers a disposed valuable set of artificial intelligence toolkits useful for materials science research.