BC6P Monolayer: Isostructural and Isoelectronic Analogues of Graphene with Desirable Properties for K-Ion Batteries

Meng Tang; Cong Wang; Udo Schwingenschlögl; Guochun Yang

doi:10.1021/acs.chemmater.1c02957

BC6P Monolayer: Isostructural and Isoelectronic Analogues of Graphene with Desirable Properties for K-Ion Batteries

Meng Tang, Cong Wang, Udo Schwingenschlögl, Guochun Yang

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

15 Scopus citations

Abstract

K-ion batteries are interesting alternatives to Li-ion batteries because of the earth-abundance of K and the similar chemistry between K and Li. However, a lack of high-performance anode materials is a major obstacle to the development of K-ion batteries. We show that the BC6P monolayer, which is isostructural and isoelectronic to graphene due to charge compensation between the constituent elements, can fill this gap. The capacity is found to be 1410 mAh/g (BC6PK6), i.e., about four times that of graphite. The diffusion barrier is as low as 0.13 eV and the average open-circuit voltage is as low as 0.35 V, ensuring high rate performance and high safety, respectively. Metallic states induced by K adsorption provide electrical conductivity during the battery cycle.

Original language	English (US)
Journal	Chemistry of Materials
DOIs	https://doi.org/10.1021/acs.chemmater.1c02957
State	Published - Dec 3 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-12-15
Acknowledgements: The authors acknowledge funding support from the Natural Science Foundation of China under No. 21873017 and No. 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, the Natural Science Foundation of Hebei Province (B2021203030), and the Natural Science Foundation of Jilin Province (20190201231JC). The work was carried out at the National Supercomputing Center of Tianjin using TianHe-1 (A). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

Materials Chemistry
General Chemical Engineering
General Chemistry

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10.1021/acs.chemmater.1c02957

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title = "BC6P Monolayer: Isostructural and Isoelectronic Analogues of Graphene with Desirable Properties for K-Ion Batteries",

abstract = "K-ion batteries are interesting alternatives to Li-ion batteries because of the earth-abundance of K and the similar chemistry between K and Li. However, a lack of high-performance anode materials is a major obstacle to the development of K-ion batteries. We show that the BC6P monolayer, which is isostructural and isoelectronic to graphene due to charge compensation between the constituent elements, can fill this gap. The capacity is found to be 1410 mAh/g (BC6PK6), i.e., about four times that of graphite. The diffusion barrier is as low as 0.13 eV and the average open-circuit voltage is as low as 0.35 V, ensuring high rate performance and high safety, respectively. Metallic states induced by K adsorption provide electrical conductivity during the battery cycle.",

author = "Meng Tang and Cong Wang and Udo Schwingenschl{\"o}gl and Guochun Yang",

note = "KAUST Repository Item: Exported on 2021-12-15 Acknowledgements: The authors acknowledge funding support from the Natural Science Foundation of China under No. 21873017 and No. 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, the Natural Science Foundation of Hebei Province (B2021203030), and the Natural Science Foundation of Jilin Province (20190201231JC). The work was carried out at the National Supercomputing Center of Tianjin using TianHe-1 (A). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).",

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AU - Tang, Meng

AU - Wang, Cong

AU - Schwingenschlögl, Udo

AU - Yang, Guochun

N1 - KAUST Repository Item: Exported on 2021-12-15 Acknowledgements: The authors acknowledge funding support from the Natural Science Foundation of China under No. 21873017 and No. 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, the Natural Science Foundation of Hebei Province (B2021203030), and the Natural Science Foundation of Jilin Province (20190201231JC). The work was carried out at the National Supercomputing Center of Tianjin using TianHe-1 (A). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

PY - 2021/12/3

Y1 - 2021/12/3

N2 - K-ion batteries are interesting alternatives to Li-ion batteries because of the earth-abundance of K and the similar chemistry between K and Li. However, a lack of high-performance anode materials is a major obstacle to the development of K-ion batteries. We show that the BC6P monolayer, which is isostructural and isoelectronic to graphene due to charge compensation between the constituent elements, can fill this gap. The capacity is found to be 1410 mAh/g (BC6PK6), i.e., about four times that of graphite. The diffusion barrier is as low as 0.13 eV and the average open-circuit voltage is as low as 0.35 V, ensuring high rate performance and high safety, respectively. Metallic states induced by K adsorption provide electrical conductivity during the battery cycle.

AB - K-ion batteries are interesting alternatives to Li-ion batteries because of the earth-abundance of K and the similar chemistry between K and Li. However, a lack of high-performance anode materials is a major obstacle to the development of K-ion batteries. We show that the BC6P monolayer, which is isostructural and isoelectronic to graphene due to charge compensation between the constituent elements, can fill this gap. The capacity is found to be 1410 mAh/g (BC6PK6), i.e., about four times that of graphite. The diffusion barrier is as low as 0.13 eV and the average open-circuit voltage is as low as 0.35 V, ensuring high rate performance and high safety, respectively. Metallic states induced by K adsorption provide electrical conductivity during the battery cycle.

UR - http://hdl.handle.net/10754/673924

UR - https://pubs.acs.org/doi/10.1021/acs.chemmater.1c02957

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M3 - Article

SN - 0897-4756

JO - Chemistry of Materials

JF - Chemistry of Materials

ER -

BC6P Monolayer: Isostructural and Isoelectronic Analogues of Graphene with Desirable Properties for K-Ion Batteries

Abstract

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