“…Additionally, the collective orientation of adsorbed dyes on the semiconductor surface strictly depends on the anchoring motif, possibly affecting the rate and effectiveness of parasitic recombination reactions [160][161][162]. Finally, the sensitizer's grafting group should establish a stable binding of the dye onto the metal oxide surface, thus ensuring long-term stability of the cell [163][164][165]. Investigation of the adsorption of organic dyes onto TiO 2 cluster models [161,162,166], has largely shown that the bidentate bridging adsorption mechanism with proton transfer to a nearby surface oxygen is the energetically favored one (Figure 6), while the monodentate anchoring is usually predicted to be less stable, although some dependency on the employed methodology can be outlined [166], For Ru(II) sensitizers different adsorption modes onto the TiO 2 surface can be found: while homoleptic dyes, such as N3 or N719, can adsorb on TiO 2 using carboxylic anchoring groups residing on different bipyridine ligands and hence using up to three carboxylic groups (Figure 6c) [159,167], heteroleptic dyes, e.g., N621, C106, or Z907, necessarily adsorb via carboxylic groups residing on the same bipyridine (two carboxylic groups, Figure 6d) [168,169].…”