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Highly Stable Two-Dimensional Iron Monocarbide with Planar Hypercoordinate Moiety and Superior Li-Ion Storage Performance
journal contribution
posted on 2020-05-25, 04:43 authored by Dong Fan, Chengke Chen, Shaohua Lu, Xiao Li, Meiyan Jiang, Xiaojun HuStable planar hypercoordinate
motifs have been recently demonstrated
in two-dimensional (2D) confinement systems, while perfectly planar
hypercoordinate motifs in 2D carbon–transition metal systems
are rarely reported. Here, by using comprehensive ab initio computations, we discover two new iron monocarbide (FeC) binary
sheets stabilized at 2D confined space, labeled as tetragonal-FeC
(t-FeC) and orthorhombic-FeC (o-FeC), which are energetically more
favorable compared with the previously reported square and honeycomb
lattices. The proposed t-FeC is the global minimum configuration in
the 2D space, and each carbon atom is four-coordinated with four ambient
iron atoms, considered as the quasi-planar tetragonal lattice. Strikingly,
the o-FeC monolayer is an orthorhombic phase with a perfectly planar
pentacoordinate carbon moiety and a planar seven-coordinate iron moiety.
These monolayers are the first example of a simultaneously pentacoordinate
carbon and planar seven-coordinate Fe-containing material. State-of-the-art
theoretical calculations confirm that all these monolayers have significantly
dynamic, mechanical, and thermal stabilities. Among these two monolayers,
the t-FeC monolayer shows a higher theoretical capacity (395 mAh g–1) and can stably adsorb Li up to t-FeCLi4 (1579 mAh g–1). The low migration energy barrier
is predicted as small as 0.26 eV for Li, which results in the fast
diffusion of Li atoms on this monolayer, making it a promising candidate
for lithium-ion battery material.
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stably adsorb Li2 D spacehypercoordinate motifsmonolayerlithium-ion battery materialmigration energy barrierseven-coordinate iron moietyt-FeCab initio computationsseven-coordinate Fe-containing materialpentacoordinate carbon moietyStable Two-Dimensional Iron Monocarbideambient iron atomsSuperior Li-Ion Storage Performance StablePlanar Hypercoordinate Moiety
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