First-principles study of BC3 monolayer as anodes for lithium-ion and sodium-ion batteries applications

Belasfar, K.; Houmad, M.; Boujnah, M.; Benyoussef, A.; Kenz, A. El

doi:10.1016/j.jpcs.2019.109319

Cited by 52 publications

(13 citation statements)

References 35 publications

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“…As the concentration of adsorbed K-ions increases from 0.25 to 2.0 on the bare SnS and SnSe monolayers, the calculated OCV values gradually reduce. The calculated OCVs for SnS and SnSe are 0.45 and 0.36 V, respectively, which are lower than the previously reported monolayers such as Li x BC 3 (0.48 V), Na x VS 2 (1.3 V/1.4 V for 1H/1T phase), Na x SnO (0.60 V), K x MoO 2 (0.75 V), and comparable to commercial anode material such as graphite for LIBs (0.11 V). ,– A comparison of the values of the OCV with preceding values is given in Table .…”

Section: Resultsmentioning

confidence: 68%

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

et al. 2023

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Potassium ion batteries (KIBs) have attracted remarkable consideration due to their intrinsic safety and huge availability of potassium. However, the large size of the K ion and low charge−discharge efficiency are the main obstacles to the progress of KIBs. To overcome these hurdles, we chose SnS and SnSe monolayers as K anodes for KIBs due to their layered structural assemblies, wider surface area to accommodate more K content, and high thermal stabilities. First-principles simulations were carried out to study the electronic properties and K storage capability of SnS and SnSe monolayers as anode materials for KIBs. We found that K adsorption enhances the electrical conductivity of both SnS and SnSe monolayers, which become metallic after the adsorption of a very minor concentration of K. The outcomes of the ab initio molecular dynamic simulations display the thermal stability of the host materials for KIBs. According to our calculations, the theoretical capacities of SnS and SnSe monolayers are 355 and 271 mA h/g, respectively. Consequently, we obtain very low average voltages of 0.45 V for SnS and 0.36 V for SnSe monolayers. In addition, the low diffusion barriers for the K-ion on SnS and SnSe monolayers are 0.14 and 0.16 eV, correspondingly, illustrating the fast ion transfer rate with rapid potassiation and depotassiation. These intriguing results suggest that SnS and SnSe monolayers could be promising anode materials for KIBs.

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Section: Resultsmentioning

confidence: 68%

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

et al. 2023

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“…In view of specific capacity, BeB 2 (1749.8 mAh g –1 ) and MgB 2 (1750.9 mAh g –1 ) are comparable to buckled borophene (1720 mAh g –1 ) and β 12 -borophene (1983 mAh g –1 ), which belong to a class of materials with very high specific capacity. The specific capacities of BeB 2 and MgB 2 are naturally higher than those of many currently reported anode materials, such as BC 3 (883 mAh g –1 ), GaS (526.74 mAh g –1 ), graphite (372 mAh g –1 ), VO 2 (968 mAh g –1 ), FeSe (658 mAh g –1 ), V 2 CS 2 (301.12 mAh g –1 ), Nb 2 CS 2 (194.36 mAh g –1 ), and χ 3 -borophene (1240 mAh g –1 ), − as shown in Figure . In the view of stability, BeB 2 and MgB 2 due to no electron deficiency exhibited better structural stabilities than that of pure borophene.…”

Section: Resultsmentioning

confidence: 87%

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

et al. 2022

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The development of anode materials with good stability, high capacity, and excellent electrical conductivity is an important challenge for high-performance Li-ion batteries. Herein, the feasibility of BeB2 and MgB2 monolayers as Li-ion batteries anode materials has been theoretically investigated. The simulation results reveal that the BeB2 and MgB2 monolayers maintain good electrical conductivity throughout the lithiation process. Meanwhile, the Li–BeB2 and Li–MgB2 systems exhibit small changes in lattice (−1.66 and 1.75%) during the lithiation/delithiation process showing good cycle stability. The BeB2 and MgB2 monolayers exhibit high energy density for Li adsorption due to the high storage capacities (1749.8 and 1750.9 mAh g–1) and low average open-circuit voltage (0.333 and 0.697 V). The Li storage capacities of BeB2 and MgB2 are 4.5 times higher than that of the commercial anode material graphite. These results demonstrate that BeB2 and MgB2 monolayers can be used as promising alternative anode materials with high energy density for Li-ion batteries.

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“…35 Belasfar et al explored the application of the BC 3 monolayer as an LIB/SIB anode electrode with the theoretical capacity of 582.63 mA h g −1 . 37 Chen et al 38 reported that graphene-like B 2 S monolayers exhibit higher capacity (831.48 mA h g −1 ) for SIBs.…”

Section: Introductionmentioning

confidence: 99%

A metallic two-dimensional b-BS₂ monolayer as a superior Na/K-ion battery anode

Yang,

Li,

Zhang

2024

Phys. Chem. Chem. Phys.

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First-principles study of BC3 monolayer as anodes for lithium-ion and sodium-ion batteries applications

Cited by 52 publications

References 35 publications

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

A metallic two-dimensional b-BS₂ monolayer as a superior Na/K-ion battery anode

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First-principles study of BC3 monolayer as anodes for lithium-ion and sodium-ion batteries applications

Cited by 52 publications

References 35 publications

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

Two-Dimensional SnS and SnSe as Hosts of K-Ion Storage: A First-Principles Prediction

Two-Dimensional BeB2 and MgB2 as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

A metallic two-dimensional b-BS2 monolayer as a superior Na/K-ion battery anode

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Two-Dimensional BeB₂ and MgB₂ as High Capacity Dirac Anodes for Li-Ion Batteries: A DFT Study

A metallic two-dimensional b-BS₂ monolayer as a superior Na/K-ion battery anode