Monolayer C5N: A Promising Building Block for the Anode of K-Ion Batteries

Junjie Jin; Geetanjali Baliram Deokar; Pedro M. F. J. Da Costa; Udo Schwingenschlögl

doi:10.1103/physrevapplied.17.034055

Monolayer C5N: A Promising Building Block for the Anode of K-Ion Batteries

Junjie Jin, Geetanjali Baliram Deokar, Pedro M. F. J. Da Costa, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Intercalation-type batteries based on the alkali metal K, an earth-abundant element, are attracting increasing attention as alternatives to Li-ion batteries. However, the lack of a high-performance anode limits the success of K-ion batteries. Here, we study the performance of monolayer C$_5$N as a potential building block for the anode. Our theoretical data show that the metallic monolayer can accommodate 2.25 K atoms per formula unit, which corresponds to a specific capacity of 814 mA h g$^−1$, and provides a low diffusion barrier of only 0.11 eV. The volume change of bulk C$_5$N (47%) is found to be smaller than that of graphite (61%; commercial anode material). These predictions will serve the design of future anode materials for K-ion batteries.

Original language	English (US)
Journal	Physical Review Applied
Volume	17
Issue number	3
DOIs	https://doi.org/10.1103/physrevapplied.17.034055
State	Published - Mar 22 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-03-24
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

General Physics and Astronomy

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10.1103/physrevapplied.17.034055

https://repository.kaust.edu.sa/bitstream/10754/675932/1/PhysRevApplied.17.034055.pdf

Cite this

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title = "Monolayer C5N: A Promising Building Block for the Anode of K-Ion Batteries",

abstract = "Intercalation-type batteries based on the alkali metal K, an earth-abundant element, are attracting increasing attention as alternatives to Li-ion batteries. However, the lack of a high-performance anode limits the success of K-ion batteries. Here, we study the performance of monolayer C$_5$N as a potential building block for the anode. Our theoretical data show that the metallic monolayer can accommodate 2.25 K atoms per formula unit, which corresponds to a specific capacity of 814 mA h g$^−1$, and provides a low diffusion barrier of only 0.11 eV. The volume change of bulk C$_5$N (47%) is found to be smaller than that of graphite (61%; commercial anode material). These predictions will serve the design of future anode materials for K-ion batteries.",

author = "Junjie Jin and Deokar, {Geetanjali Baliram} and {Da Costa}, {Pedro M. F. J.} and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2022-03-24 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).",

year = "2022",

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doi = "10.1103/physrevapplied.17.034055",

language = "English (US)",

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journal = "Physical Review Applied",

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TY - JOUR

T1 - Monolayer C5N: A Promising Building Block for the Anode of K-Ion Batteries

AU - Jin, Junjie

AU - Deokar, Geetanjali Baliram

AU - Da Costa, Pedro M. F. J.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2022-03-24 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

PY - 2022/3/22

Y1 - 2022/3/22

N2 - Intercalation-type batteries based on the alkali metal K, an earth-abundant element, are attracting increasing attention as alternatives to Li-ion batteries. However, the lack of a high-performance anode limits the success of K-ion batteries. Here, we study the performance of monolayer C$_5$N as a potential building block for the anode. Our theoretical data show that the metallic monolayer can accommodate 2.25 K atoms per formula unit, which corresponds to a specific capacity of 814 mA h g$^−1$, and provides a low diffusion barrier of only 0.11 eV. The volume change of bulk C$_5$N (47%) is found to be smaller than that of graphite (61%; commercial anode material). These predictions will serve the design of future anode materials for K-ion batteries.

AB - Intercalation-type batteries based on the alkali metal K, an earth-abundant element, are attracting increasing attention as alternatives to Li-ion batteries. However, the lack of a high-performance anode limits the success of K-ion batteries. Here, we study the performance of monolayer C$_5$N as a potential building block for the anode. Our theoretical data show that the metallic monolayer can accommodate 2.25 K atoms per formula unit, which corresponds to a specific capacity of 814 mA h g$^−1$, and provides a low diffusion barrier of only 0.11 eV. The volume change of bulk C$_5$N (47%) is found to be smaller than that of graphite (61%; commercial anode material). These predictions will serve the design of future anode materials for K-ion batteries.

UR - http://hdl.handle.net/10754/675932

UR - https://link.aps.org/doi/10.1103/PhysRevApplied.17.034055

U2 - 10.1103/physrevapplied.17.034055

DO - 10.1103/physrevapplied.17.034055

M3 - Article

SN - 2331-7019

VL - 17

JO - Physical Review Applied

JF - Physical Review Applied

IS - 3

ER -

Monolayer C5N: A Promising Building Block for the Anode of K-Ion Batteries

Abstract

Bibliographical note

ASJC Scopus subject areas

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