First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries

Zhang, Zhongyong; Yuan, Xian; Peng, Yuntong; Zhao, Shangquan; Zhou, Naigen

doi:10.1016/j.commatsci.2022.111784

Cited by 24 publications

(9 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For two-layer adsorption at the interlayer of the heterostructure (TiS 2 /M 2 /MoS 2 ), the capacity achieved was ∼200 mAh g –1 , which is more than that obtained for MoS 2 /Ti 2 CS 2 heterostructure. Moreover, the highest capacity estimated for four-layer adsorption of alkali ions on the TiS 2 /MoS 2 heterostructure (M 2 /TiS 2 /M 2 /MoS 2 ) was ∼400 mAh g –1 , which is comparatively greater than the maximum capacity feasible for monolayer MoS 2 (M/MoS 2 /M) and much higher than that of Ti 2 CO 2 /graphene. , Additionally, TiS 2 /MoS 2 heterostructures have a four-layer Li-adsorption capacity that is relatively higher than that of TiS 2 /Ti 2 CS 2 , MoS 2 /Ti 2 CS 2 , and V 2 CO 2 /graphene heterostructures. The results indicate that the TiS 2 /MoS 2 heterostructures have promising potential as anode materials for AMIBs.…”

Section: Resultsmentioning

confidence: 95%

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

2023

View full text Add to dashboard Cite

Despite their remarkable properties, many twodimensional (2D) materials do not possess the desired characteristics to enhance the energy density, rate performance, and cycle life of batteries when used as standalone materials for battery electrodes. However, engineering 2D van der Waals (vdW) heterostructures by stacking different 2D materials offers new opportunities for battery electrodes, combining desirable features and overcoming the limitations of the constituent 2D layers. In this work, using firstprinciples calculations, we investigated the electronic structure, thermal stability, stress−strain response, alkali (Li/Na/K)-ion adsorption, and diffusion characteristics of 2D heterostructures of titanium disulfide (TiS 2 ) and molybdenum disulfide (MoS 2 ) monolayers with attractive applications in alkali-metal ion batteries (AMIBs). This work revealed relatively strong interlayer interactions in the heterostructure, resulting in significant enhancements in the adsorption of alkali ions compared to the respective monolayers. This work demonstrates that TiS 2 /MoS 2 heterostructures offer excellent mechanical flexibility, increased strength, and greater strain endurance. The results indicate that TiS 2 /MoS 2 heterostructures are promising materials for next-generation flexible anodes for AMIBs.

show abstract

Section: Resultsmentioning

confidence: 95%

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

2023

View full text Add to dashboard Cite

show abstract

“…Another significant characteristic that makes the hBN/NbSe 2 heterostructure a perfect anode material for metal-ion batteries is the mobility of the Li atoms on the monolayer, which is directly related to the charge and discharge performance. , As a result, we investigated the diffusion energy barriers, calculating the minimum energy path using the nudged elastic band approach . Between the initial and final structural arrangements, eight images were used.…”

Section: Resultsmentioning

confidence: 99%

Electronic Properties of Twisted hBN/NbSe₂ Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

Sahoo,

Kumari,

Gupta

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

Despite the availability of a variety of two-dimensional (2D) materials for potential use as Li-ion battery electrodes, it is difficult to find all the desirable qualities of an electrode in a single material. Therefore, research efforts are ongoing in designing a heterostructure to incorporate the desirable characteristics that are not available in the parent structures. In our work, we have designed a van der Waals heterostructure made of a conducting 2D NbSe 2 -layer and insulating hexagonal boron nitride (h-BN) and applied interlayer twist at different twist angles for potential applications as an electrode in the Li-ion battery. The heterostructure offers a metallic character, which makes the insulating h-BN capable of battery application. The adsorption site changes for different twist angles. For the twist angles of 5.21 and 54.79°, the H-site is the most favorable adsorption site, but for all other twist angles, T-site stays the most favorable adsorption site. When the angle between surfaces is 19.11°, the heterostructure shows better stability as compared to all other configurations in different twist angles. The adsorption energy gets enhanced compared to the individual monolayers, indicating better intercalation. At a twist angle of 19.11°, our structure shows a minimum diffusion barrier of 0.6 eV, whereas at all other twist angles, it shows a nearly 0.9 eV barrier. The open circuit voltage is found to be 0.62 V. The structure shows a specific capacity of 185 mA h g m −1 .

show abstract

“…The diffusion barrier of the out-surface of C 3 N is lower than that of the monolayer C 3 N, and there is little difference in the diffusion barrier between the out-surface of SnS 2 and monolayer SnS 2. The SnS 2 /C 3 N heterostructure can still be distinguished from other heterostructures, − ,− which suggests that the SnS 2 /C 3 N heterostructure can guarantee the quick migration of Li ions, while enhancing adsorption energy without reducing the efficiency of charging/discharging.…”

Section: Resultsmentioning

confidence: 99%

“…Diffusion path and corresponding diffusion barrier of Li migration on the SnS 2 /C 3 N heterostructure and comparison with other various typical heterostructures. − ,− …”

Section: Resultsmentioning

confidence: 99%

“…To provide a comprehensive comparison, we have also included results from various heterojunctions. Notably, the capacity of the proposed SnS 2 /C 3 N heterostructure is significantly higher than that of other heterostructures, such as VS 2 /Ti 2 CS 2 (280 mAh/g), C 3 N/P (468.34 mAh/g), and P/G (485.31 mAh/g). ,,− The relatively high capacity of the SnS 2 /C 3 N heterostructure can be attributed to the adsorption of multiple layers of Li atoms. Overall, our findings highlight the potential of the SnS 2 /C 3 N heterostructure as a promising candidate for energy storage applications due to its exceptional theoretical capacity and stability characteristics.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Utilizing the Built-In Electric Field of SnS₂/C₃N Heterostructure to Promote High-Performance Lithium-Ion Batteries

Shi,

Li,

Zhang

et al. 2024

J. Phys. Chem. C

View full text Add to dashboard Cite

Creating a heterostructure is crucial for achieving excellent performance in lithium-ion batteries (LIBs), as it can result in novel electrochemical behaviors. In this work, we have constructed a SnS 2 /C 3 N heterostructure employing first-principles calculations, which greatly improves the stiffness of SnS 2 and corrects the limitations of C 3 N, resulting in a new highperformance anode by combining their respective advantages. The results show that the SnS 2 /C 3 N heterostructure generates a built-in electric field, which greatly boosts the adsorption energy and promotes the electron transfer of rich Li ions to the substrate. Moreover, the electrochemical performance of the SnS 2 /C 3 N heterostructure demonstrates that it has a moderate average open circuit voltage, high Li-ion storage capacity, and a low diffusion barrier, making it an ideal anode material for LIBs. Our theoretical results on the proposed SnS 2 /C 3 N heterostructure deepen the understanding of LIB mechanisms and provide a reasonable design for advanced high-density LIBs.

show abstract

First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries

Cited by 24 publications

References 51 publications

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

Electronic Properties of Twisted hBN/NbSe₂ Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

Utilizing the Built-In Electric Field of SnS₂/C₃N Heterostructure to Promote High-Performance Lithium-Ion Batteries

Contact Info

Product

Resources

About

First-principles calculations study of TiS2/Ti2CS2 heterostructure as an anode material for Li/Na/K-ion batteries

Cited by 24 publications

References 51 publications

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS2/MoS2 van der Waals Heterostructures

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS2/MoS2 van der Waals Heterostructures

Electronic Properties of Twisted hBN/NbSe2 Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

Utilizing the Built-In Electric Field of SnS2/C3N Heterostructure to Promote High-Performance Lithium-Ion Batteries

Contact Info

Product

Resources

About

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

Enhanced Alkali-Ion Adsorption in Strongly Bonded Two-Dimensional TiS₂/MoS₂ van der Waals Heterostructures

Electronic Properties of Twisted hBN/NbSe₂ Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

Utilizing the Built-In Electric Field of SnS₂/C₃N Heterostructure to Promote High-Performance Lithium-Ion Batteries