A comparative study of M2CS2 and M2CO2 MXenes as anode materials for lithium ion batteries

Chen, Zhenhua; Huang, Shaowen; Yuan, Xian; Gan, Xianglai; Zhou, Naigen

doi:10.1016/j.apsusc.2020.148861

Cited by 45 publications

(32 citation statements)

References 46 publications

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“…In addition, whether K or Na is absorbed on O-terminated MXenes, the absolute value of E ad follows the sequence of | E ad | of 5dTM < | E ad | of 4dTM < | E ad | of 3dTM. In our previous work, similar laws of the Li ion adsorbed on M 2 CT 2 were also observed. Moreover, the adsorption strength of alkali metal ions on the same M 2 CT 2 MXenes basically follows the sequence of Na < Li < K (Figure S1) except for V 2 CO 2 and Cr 2 CO 2 .…”

Section: Resultssupporting

confidence: 79%

“…In our previous study, the absolute value of E ad for the Li ion on M 2 CS 2 was correlated linearly with 1/ΔZ (ΔZ represents the vertical distance from the alkali metal ion to the adjacent metal layer, which is shown in Figure S5). A similar law of a Na/K ion on M 2 CS 2 was observed.…”

Section: Resultsmentioning

confidence: 90%

“…As shown in Figure , there are three possible structures of O/S terminated MXenes, including the fcc-type, hcp-type, and fcc + hcp-type. The most stable structure of M 2 CT 2 (T = S, O) had been studied in our previous work . We had considered the magnetic states of M 2 CT 2 in calculation.…”

Section: Resultsmentioning

confidence: 99%

“…The PAW , method was employed to describe the core-valence electrons. The cutoff energy of the plane wave basis was set to 500 eV, , and the convergence criterion of energy was set as 5 × 10 –6 eV . The structure optimization was fully optimized until the residual forces were less than 0.001 eV/Å. , The van der Waals (vdW) interactions were described by using the DFT-D3 method. , The Brillouin zone was integrated using an 8 × 8 × 1 Monkhorst–Pack k-point mesh during the structural optimization for a 2 × 2 supercell. ,,, The vacuum space along the z direction was set to 20 Å to avoid the interactions between adjacent periodic images.…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, there are few research on the application of S-terminated MXenes as anode materials in NIBs and KIBs. , How the metal component of S-terminated MXene affects the electrochemical properties of NIBs/KIBs remains an open issue. We had studied O- and S-terminated M 2 C MXenes as anodes of LIBs and found periodic law of the performance . To determine whether there is a similar periodic law for these MXenes as anodes of NIBs and KIBs, we explored O/S-terminated MXenes as electrode materials for NIBs and KIBs by first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

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O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

et al. 2022

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Searching for high-performance anode materials is a critical issue for Na/K-ion batteries (NIBs/KIBs). First-principles calculations were carried out to evaluate O- and S-terminated M2C MXenes as anode materials of NIBs and KIBs by a comparative analysis. For the metal (M) of MXenes in the same period on the periodic table, the adsorption strength of the Na/K-ion on M2CO2 increases when the number of valence electrons (Ne) of M increases from four to six, whereas the trend on M2CS2 is opposite to that on M2CO2; the diffusion barriers of the Na/K-ion on M2CO2 and M2CS2 both decrease with increasing Ne. On the same M2C MXene, the diffusion barrier of the Na/K-ion on M2CS2 is less than that on M2CO2. Many MXenes show low average open circuit voltage (OCV), low diffusion barrier, and high capacity as anodes of NIBs. However, all studied MXenes are not suitable as anodes of KIBs owing to their low capacities.

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Section: Resultssupporting

confidence: 79%

Section: Resultsmentioning

confidence: 90%

Section: Resultsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

et al. 2022

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Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Li,

Hou

et al. 2023

Int J of Quantum Chemistry

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MXenes have wide applications because of the structural flexibility and compositional diversity. Quantum capacitance, electronic and photocatalytic properties of Sc2CO2 monolayer under uniaxial strains are investigated by first‐principles calculation. Sc2CO2 monolayer can withstand stress up to 13.96 N/M and about 14% tensile uniaxial strain limit. Sc2CO2 undergoes a transition from semiconductor to metal at −15% uniaxial strain. Sc2CO2 under uniaxial strains are only used for the water reduction at pH = 0. Sc2CO2 under uniaxial strains of −10%, −7%, −3%, 0%, and 4% within the appropriate pH scope are potential photocatalysts for water redox reaction. Sc2CO2 with −15% uniaxial strain is promising anode material, and Sc2CO2 with tensile uniaxial strain is more potential cathode material. Wide voltage improves the top quantum capacitance at negative bias under uniaxial strain and keeps the type of electrode materials. Quantum capacitance of Sc2C with mixed termination (Sc2CO0.59F1.19(OH)0.22) under uniaxial strain is explored. The introduction of uniaxial strain and mixed termination has little effect on the electrode type of Sc2CO2 MXene.

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Ultrasonic-assisted dealumination enhances the performance of Ti3C2Tx MXene as an anode in Li-ion Battery

Juandito,

Khaerudini,

Priyono

et al. 2024

J Nanopart Res

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A comparative study of M2CS2 and M2CO2 MXenes as anode materials for lithium ion batteries

Cited by 45 publications

References 46 publications

O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain

Ultrasonic-assisted dealumination enhances the performance of Ti3C2Tx MXene as an anode in Li-ion Battery

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A comparative study of M2CS2 and M2CO2 MXenes as anode materials for lithium ion batteries

Cited by 45 publications

References 46 publications

O- and S-Terminated M2C MXenes as Anode Materials for Na/K-Ion Batteries

O- and S-Terminated M2C MXenes as Anode Materials for Na/K-Ion Batteries

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc2CO2 MXene under uniaxial strain

Ultrasonic-assisted dealumination enhances the performance of Ti3C2Tx MXene as an anode in Li-ion Battery

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Product

Resources

About

O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

O- and S-Terminated M₂C MXenes as Anode Materials for Na/K-Ion Batteries

Electronic properties, quantum capacitance and photocatalyst for water splitting of Sc₂CO₂ MXene under uniaxial strain