The research leading to these results has received funding from the European Union's Horizon 2020 research and innovation program under grant agreement No 851441, SELECTCO2, and from The VILLUM Centre for the Science of Sustainable Fuels and Chemicals (9455) from VILLUM FONDEN. Sudarshan Vijay, Georg Kastlunger and Karen Chan acknowledge computational resources from PRACE (project ID: 2020235596) and the Juelich Supercomputing Centre.