Issue 38, 2014

Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides

Abstract

We theoretically explored new two-dimensional materials near the ionic instability (three-dimensional structures are favored), with covalent bonded systems (graphene) sitting at the opposite end of the spectrum. Accordingly, monolayer alkaline earth and transition metal halides, many of their bulk forms being layered structures, were investigated by density functional calculations. We thus predicted a new class of two-dimensional materials by performing structure relaxation, cohesive/formation energy and full phonon dispersion calculations. These materials exhibit strong ionic bonding character, as revealed by significant charge transfers. The superior charge donating/accepting abilities and the large specific area make these new materials promising for adsorption and catalytic reactions. We demonstrated adsorption and diffusion of Li on these materials, which are relevant for Li ion battery electrodes and hydrogen storage. Also the new materials with varied charge donating abilities and their nanostructures can enhance and tune catalytic reactions, such as Ziegler–Natta catalysts. Moreover, they exhibit diverse electronic properties that can be of great application interest, ranging from insulators to metals, and even spin-polarized semiconductors.

Graphical abstract: Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides

Supplementary files

Article information

Article type
Paper
Submitted
12 May 2014
Accepted
11 Aug 2014
First published
12 Aug 2014

Phys. Chem. Chem. Phys., 2014,16, 20763-20771

Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides

S. Lin and J. Kuo, Phys. Chem. Chem. Phys., 2014, 16, 20763 DOI: 10.1039/C4CP02048K

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