Electrides with Tunable Electron Delocalization for Applications in Quantum Computing and Catalysis

Solvated Electron Precursors (SEPs) are molecular metal–ligand complexes hosting peripheral diffuse electrons that adopt a pseudoatomic electronic structure. These unique characteristics underpin their promising roles in quantum computing applications and redox catalysis. Here we introduce a family of electrides where SEPs are anchored to surfaces – Surface Immobilized Solvated Electron Precursor Electrides (SISEPEs). The electronic properties of SISEPEs can be adjusted through the composition of the SEPs, the nature of the surface support, and the coverage density. Our calculations show that low-density coverage results in either isolated surface-bound diffuse electrons (0D systems) or 1D electron channels, while higher surface coverage yields 2D electron “seas”, closely resembling features of organic and inorganic electrides, respectively. In addition, we demonstrate that the high electron affinity of the surface can lead to partial electron transfer to the bulk of the support material, changing the electrostatic potential of the surface and redox efficiency of SISEPEs.