Actions against global warming are normally handicapped by economic reasons. But, what about a way to reduce CO2 emissions while maintaining profits? This makes Carbon Capture and Use (CCU) technologies very attractive, converting CO2 waste into other useful chemicals. Yet, the still-missing piece for CCU are materials able to efficiently catalyze the CO2 conversion.

The PhD research project aims at finding this key piece by exploring the new family of MXene materials; 2D Transition Metal Carbides (TMCs) and nitrides, on the CO2 conversion towards syngas through the Reverse Water Gas Shift (RWGS) reaction, being syngas industrially used in the Fischer-Tropsch process synthesizing hydrocarbons, motivated by the group research, which, combining theoretical and experimental research, showed the TMC RWGS catalysis and the strong capture and activation of CO2 by MXenes, with uptakes a dozen times larger than other materials.

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 continuous RWGS catalysis at mild reaction conditions.

The achievement of these 3 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 PhD student will work in the rich collaborative environment of IQTCUB, learning all steps of a rational design: from the theoretical prediction, through synthesis and materials tuning, up to the final catalytic testing. The student will get an almost unique complementary training, a rare and rich background highly sought both at the business and academic levels.

The job will involve my direct supervision, with the assistance of Dr. Ángel Morales and Prof. Dr. Francesc Illas on the computational aspects, putting at the PhD training disposal our know-how and expertise, as well high-level computational infrastructures, e.g. access to Marenostrum IV highly-parallel supercomputing facilities, top in the EU, at walking distance from IQTCUB. The experimental part will be carried out at the Materials & Catalysis group labs at UB, led by Profs. Drs. Pilar Ramírez de la Piscina and Narcís Homs, who will share their expertise and supply all the necessary materials/apparels for a successful PhD, planning the realization of cutting-edge characterizations at ALBA synchrotron facilities, situated at Barcelona outskirts.

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.

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