Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity

Shao Fei Wang; Bao Tian Wang; Tao Bo; Jun Rong Zhang; Fang Wei Wang

doi:10.1016/j.apsusc.2020.148048

Theoretical investigation of Ti₂B monolayer as powerful anode material for Li/Na batteries with high storage capacity

Shao Fei Wang, Bao Tian Wang, Tao Bo, Jun Rong Zhang, Fang Wei Wang

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

20 Scopus citations

Abstract

Based on the theoretic analysis of Ti₂B monolayer by first-principles calculations, we find that the Ti₂B monolayer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti₂B monolayer exhibits relatively high capacity (503.1 mA h g⁻¹) and low diffusion barriers (17.2–23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.

Original language	English
Article number	148048
Journal	Applied Surface Science
Volume	538
DOIs	https://doi.org/10.1016/j.apsusc.2020.148048
State	Published - Feb 1 2021
Externally published	Yes

Funding

This research was supported by the National Natural Science Foundation of China (Grant No. 11675195 & 11675255 & U1932220 ), the National Key R&D Program of China (2016YFA0401503& 2017YFA0403700), and Key Research Program of Frontier Sciences, CAS, Grant No. 292016YQYKXJ00135.

Funders	Funder number
Key Research Program of Frontier Sciences, CAS	292016YQYKXJ00135
National Natural Science Foundation of China	11675195, U1932220, 11675255
National Key Research and Development Program of China	2017YFA0403700, 2016YFA0401503

Keywords

Lithium-ion battery
Magnetism
Monolayer TiB
Sodium-ion battery

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1016/j.apsusc.2020.148048

Cite this

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title = "Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity",

abstract = "Based on the theoretic analysis of Ti2B monolayer by first-principles calculations, we find that the Ti2B monolayer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti2B monolayer exhibits relatively high capacity (503.1 mA h g−1) and low diffusion barriers (17.2–23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.",

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AU - Wang, Shao Fei

AU - Wang, Bao Tian

AU - Bo, Tao

AU - Zhang, Jun Rong

AU - Wang, Fang Wei

PY - 2021/2/1

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AB - Based on the theoretic analysis of Ti2B monolayer by first-principles calculations, we find that the Ti2B monolayer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti2B monolayer exhibits relatively high capacity (503.1 mA h g−1) and low diffusion barriers (17.2–23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.

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