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.