Exploration of two-dimensional molybdenum-borides and potential applications

Junjie Jin; Udo Schwingenschlögl

doi:10.1038/s41699-022-00319-3

Exploration of two-dimensional molybdenum-borides and potential applications

Junjie Jin, Udo Schwingenschlögl

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

7 Scopus citations

Abstract

The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.

Original language	English (US)
Journal	npj 2D Materials and Applications
Volume	6
Issue number	1
DOIs	https://doi.org/10.1038/s41699-022-00319-3
State	Published - Jul 18 2022

Bibliographical note

KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

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10.1038/s41699-022-00319-3

https://repository.kaust.edu.sa/bitstream/10754/679805/1/s41699-022-00319-3.pdf

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title = "Exploration of two-dimensional molybdenum-borides and potential applications",

abstract = "The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.",

author = "Junjie Jin and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2022-09-14 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).",

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doi = "10.1038/s41699-022-00319-3",

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AU - Jin, Junjie

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2022-09-14 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).

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N2 - The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.

AB - The recent discovery of MBenes has generated interest in two-dimensional metal-borides, which are expected to show rich electrochemical properties. Using evolutionary search combined with ab initio calculations, we discover that the MoBx (x = 1, 3, and 4) monolayers, two-dimensional metal-borides, are dynamically, mechanically, and thermally stable. Due to their metallic characters, we investigate the potential of application as anode materials of Li-ion batteries. The MoB and MoB3 monolayers are found to provide excellent properties, combining high Li-specific capacities of 670 and 418 mA h g−1 with low Li diffusion barriers of 0.10 and 0.13 eV, respectively.

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JO - npj 2D Materials and Applications

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Exploration of two-dimensional molybdenum-borides and potential applications

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