This work is funded by the Swiss National Science Foundation (SNSF) Sinergia grant and the University Research Priority Program (URPP) for solar light to chemical energy conversion (LightChEC) of the University of Zurich. This work was also supported by a grant from the Swiss National Supercomputing Centre (CSCS) under Project ID uzh1, s1043. VRR has been supported by the SNSF in the form of Ambizione grant No. PZ00P2_174227.