CMSP Seminar (Atomistic Simulation Seminar Series): CO2 to methanol reduction on S vacancy rich MoS2 monolayers: 2H v/s 1T phase
Starts 27 Jul 2022 11:00
Ends 27 Jul 2022 12:00
Central European Time
Leonardo Building - Lecture Room B
Sarika Lohkna (Department of Chemistry, IISER, Pune, India)
CO2 is a potential feedstock for renewable sources of energy which can be used to produce carbon-neutral fuels and chemicals. But activation of CO2 itself is a very challenging task due to its high bond dissociation energy (439 KJ/mol). The commercial routes like dry reforming and reverse water gas shift reaction for CO2 reduction to CH3OH often require very high temperature and pressure conditions, for which we are dependent on fossil fuels. On the other hand, more economic and green approaches like photocatalysis and (photo-)electrocatalysis supply the required energy from renewable sources. In order to replace the existing commercial routes with these approaches, there is a need for a suitable material that can act as a photo-catalyst to carry out the conversion more efficiently.
In this work, we are presenting chemically exfoliated MoS2 nanosheets for photocatalytic conversion of CO2 to formic acid and methanol under blue light irradiation. The fact that there is no CO and methane formation makes this study more interesting. The obtained nanosheets possess 2H and 1T/1T' phases coexisting together, where the phase conversion is driven by S vacancies produced during exfoliation. The effect of S vacancies on the catalytic properties of 2H and 1T/1T' phases has been studied using DFT and different reaction pathways have been explored.