Layered Double Hydroxides with Interlayer Electrons Activate Strong Chemical Bonds
- 1Chemical and Biological Engineering
- 2Princeton University
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.
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BibTeX
@misc{shi2026layered,
title = {{Layered Double Hydroxides with Interlayer Electrons Activate Strong Chemical Bonds}},
author = {Yuliang Shi and Andrew S. Rosen},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008487/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008487/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Layered Double Hydroxides with Interlayer Electrons Activate Strong Chemical Bonds
AU - Yuliang Shi
AU - Andrew S. Rosen
PY - 2026
DA - 2026/09/08
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008487/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008487/v1
AB - 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.
ER -