Year: 2026
Type: preprint
Abstract: Layered electrides are an unusual class of materials in which excess electrons occupy interlayer regions and serve as anionic, charge-balancing species. Many prototypical layered electrides are based on subnitrides and subcarbides, motivating the search for new types of host structures. Here, we use density functional theory (DFT) to characterize a class of layered electrides derived from layered double hydroxides (LDHs). Through an anion–electron exchange process, we predict that several LDH compositions can stabilize an electride state wherein significant charge is confined in the interlayer galleries. We evaluate the thermodynamic and finite-temperature stability of the LDH electrides, demonstrating that the balance between stability and interlayer charge can be controlled through partial anion exchange. DFT calculations and ab initio molecular dynamics simulations further reveal that the interlayer electrons impart unique chemical reactivity by facilitating the activation of strong chemical bonds, such as the spontaneous dissociation of Br 2 and the reduction of CO 2 to formate.
Source: ChemRxiv
Authors: Yuliang Shi, Andrew S. Rosen
Institution: Princeton University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Princeton University
OpenAlex ID: W7211968564