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Atmospheric carbon dioxide mitigation is important not only by environmental factors but also by the potential to use it as chemical feedstock. The conversion of CO2 into fuel or useful chemical intermediates without the need for extreme reaction conditions will bring society to enormous benefits: environmental, major gases responsible for climate change, and economical, feedstock for the fuel and chemical industries.
The electro-catalysis of CO2 has shown to be a successful methodology although an optimised catalyst is still to be found. We suggest a set of metals alloys as an electrocatalyst. These alloys are able to activate CO2 by transferring an electron to the antibonding orbital leading to stable intermediates, see figure. Successive hydrogenation will convert this greenhouse gas to profitable molecules, e.g. for pharmaceutical industries.
The modelling of reaction pathway will help us to understand, at the atomic scale, the effects of the structure and composition of the catalyst on the efficiency and selectively. The modification of the model catalyst also brings information to unravel new catalyst more environmentally friendly, made from abundant and non-toxic compounds.
In close collaboration with the experimental teams, we will create a computational model to simulate the electrode where the CO2 reduction will take place. Starting from standard metals, we will scan the electrocatalytic activity of a wide range of metal alloys. These results will feed a learning machine with the goal to determine optimum catalyst characteristics. Later on and with the aims of avoiding expensive and rare elements, we will explore the activity of metallic nanoparticles on conducting non-metallic supports.
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