Proceedings of MATSUS23 & Sustainable Technology Forum València (STECH23) (MATSUS23)
DOI: https://doi.org/10.29363/nanoge.matsus.2023.058
Publication date: 22nd December 2022
In recent years, two dimensional metal organic frameworks (2D-MOF) have attract much interest not only for the ease of their synthesis, but also for their semiconducting properties and catalytic activities. The appeal of these materials is that they are layered and can be easily exfoliated to obtain a mono (or few) layer material with interesting optoelectronic properties. Moreover, they have great potential for CO2 reduction to obtain solar fuels with more than one carbon atom, such as ethylene and ethanol, in addition to methane and methanol. The production of ethylene has been reported in a recent communication, but its mechanism of action is still unknown.
In this talk, I will explore how a particular class of 2D-MOF based on a phthalocyanine core can be the reactive center for the production of ethylene and ethanol, focusing on the mechanism of action by mean of a novel computational method called 'Gran Canonical Potential Kinetic', in which an applied potential is explicitly considered to obtain accurate results which are directly comparable with experimental electrocatalytic measurements.
We observed that not only methane and ethylene can be formed, along with methanol, acetylene, ethanol and other different alcohols, but also that the key reaction step -the insertion of CO- occur without the presence of a CO-CO dimerization, as commonly observed on metal surfaces, but with a novel method which can still lead to the formation of C2 products, making the 2D-MOF behave like a single atom catalyst.
The author thanks the “Excellence Initiative – Research University” (IDUB) Program, Action I.3.3 – “Establishment of the Institute for Advanced Studies (IAS)” (grant no. UW/IDUB/2020/25), the Polish National Agency for Academic Exchange under the Bekker program (grant no. PPN/BEK/2020/1/00053/U/00001) and the Polish National Science Centre for funding (grant no. UMO-2020-39-I-ST4-01446).
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