Fig. 6: Theoretical calculations.
From: Direct ammonia and dihydroxyacetone production in an unbiased photoelectrochemical cell
a, b Free energy diagrams (FED) for a NO3RR and b HER from active sites over Cu/CdS/SSS, Os/CdS/SSS, and CuOs/CdS/SSS. Inset of a shows the modeling of the adsorption of the relevant intermediates on the catalysts. c Corresponding partial density of states (pDOS). d The stick model and the calculation of differential charge density. Source data are provided as a Source Data file. The corresponding atomic coordinates are contained in Supplementary Data 1.
