Two-dimensional SiP3 monolayer as promising anode with Record-high capacity and fast diffusion for Alkali-ion battery

Kuai, Yue; Chen, Changcheng; Gao, Shuli; Wen, Chuang; Hao, Jinbo; Wu, Ge; Feng, Chun-Mei; Guo, Shuangna; Wu, Liyuan; Lu, Pengfei

doi:10.1016/j.apsusc.2022.152510

Cited by 34 publications

(23 citation statements)

References 69 publications

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“…As a result, the theoretical capacitance of twin-graphene anode material is calculated to be 3916 mAh/g. According to this measurement twin-graphene has a substantially higher capacitance than other widely used anode materials for LIBs such as B 7 P 2 –Li (3117 mAh/g), double-layer T-graphene (2233.2 mAh/g), SiP 3 –Li (2658.4 mAh/g), Si 3 C–Li (1394 mAh/g), and OPGZ-Li (2230 mAh/g) . In actuality, the twin-graphene charge/discharge cycle is mainly described as where x is the number of adatoms on twin-graphene.…”

Section: Resultsmentioning

confidence: 89%

“…As shown in Figure 5b, the calculated diffusion barrier for the Li ion is 0.42 eV. This is slightly larger than that of graphene (∼0.37 eV), 36 AIP (∼0.38 eV), 63 MoS 2 (0.21 eV), 64 SiP 3 (0.11 eV), 55 OPGZ (0.26 eV), 57 OPGL (0.29 eV), 57 and 2D MXenes (0.05−0.15 eV) 65−67 and is comparable to some well-known anode materials such as B 7 P 2 (0.59 eV), 53 T-graphene (0.44 eV), 54 Si 3 C (0.47 eV), 56 Pop-graphene (0.55 eV), 68 and GeP 3 (0.5 eV). 69 Therefore, twin-graphene double layers demonstrate great potential as a promising LIB anode material.…”

Section: Cycling and Diffusion Performance Of Twin-graphene Doublementioning

confidence: 82%

“…Comparison of diffusion barrier − ,,,,,− (a), voltage − ,,,,,, (b), and maximum Li capacities of the twin-graphene double layer with typical anode materials.…”

Section: Resultsmentioning

confidence: 99%

“…Various 2D anode materials such as boron-graphdiyne, Net W, OPGL/OPGZ, and 2D T-graphene have a Li capacity that is 1.5–2.5 times less than that of twin-graphene, ranging from 1500 to 2500 mAh/g. Some 2D anode materials including SiP 3 , 2D pentadiamond, and B 7 P 2 , demonstrate high Li capacity (>2500 mAh/g). Among them, B 7 P 2 shows the highest Li capacity (3117 mAh/g).…”

Section: Resultsmentioning

confidence: 99%

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Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

et al. 2023

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Lithium-ion batteries have long been the focus of energy storage. The potential application of carbon-derived structures as lithium-ion battery anodes was examined using the first-principles density functional theory approach. The results of our calculations revealed that the modified lattice constant, structure, and parameters are similar to those found in earlier research. It is worth noting that the twin-graphene double layer has several stable adsorption sites for lithium. Meanwhile, we discovered that the characteristics of semiconductors of pristine twin-graphene changed into metal properties after absorbing lithium. From climbing image nudged elastic band calculations, we got a medium diffusion barrier of 0.42 eV for lithium ion on twin-graphene, which denotes strong diffusivity. Therefore, it has an ultrahigh theoretical capacity of 3916 mAh/g, about 5 times that of graphene (744 mAh/g). Twin-graphene double-layer lithium-ion batteries have an average open circuit voltage of 0.32 V, which ensures long service life and quick charging in practical applications. The relatively good conductivity and stability of the twin-graphene double layer are further demonstrated throughout the charge–discharge operation. By reason for the foregoing, twin-graphene double layers will be excellent battery anodes that can be applied.

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Section: Resultsmentioning

confidence: 89%

Section: Cycling and Diffusion Performance Of Twin-graphene Doublementioning

confidence: 82%

“…Comparison of diffusion barrier − ,,,,,− (a), voltage − ,,,,,, (b), and maximum Li capacities of the twin-graphene double layer with typical anode materials.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

et al. 2023

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“…For 1 < m < 2, E avg may be affected by the nonsymmetrical accommodation of Li atoms (layer 2) over α-SiX monolayers. For m > 2, the tendency to form a uniform negative charge cloud of adsorbed Li atoms provides a static attraction interaction, effectively alleviating repulsion among the adsorbed Li atoms, which leads to an almost flat behavior of E avg . , However, an overall decrease in E avg was observed with the increase in Li atom concentration over the monolayers.…”

Section: Resultsmentioning

confidence: 99%

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Patel

Chodvadiya

et al. 2023

ACS Appl. Nano Mater.

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Density functional theory simulations were performed to investigate the structural, electronic, and electrochemical properties of the two-dimensional α-SiX (X = N, P) monolayers as anode material in Li-ion batteries (LIBs). Our result indicates that α-SiX monolayers have excellent mechanical, dynamical, and thermal stability. The obtained adsorption energy values suggest that the Li atom adsorption over α-SiX is a favorable process. According to the Löwdin charge transfer and partial density of states analysis, charge transfer takes place from Li atom to α-SiX monolayers. From the band structure plots, we observed that after the adsorption of a single Li atom, the α-SiX monolayers are converted into a metallic state from the semiconductor state and remain in the metallic state for the different adsorption concentrations of Li atoms, which is essential to facilitate the diffusion of stored electrons. The calculated specific storage capacity is 956.16 and 733.66 mA h g–1 for α-SiN and α-SiP monolayers, respectively, which is remarkably higher than that of the conventional anode materials (such as graphite and TiO2). Ab initio molecular dynamics simulations confirm the room-temperature stability of the α-SiX monolayers at the maximum loading of Li atoms. The lower diffusion energy barriers of 0.30 eV (for α-SiN monolayers) and 0.16 eV (for α-SiP monolayers) ensure good diffusivity of ions over monolayers. The calculated open-circuit voltage is also favorable for battery applications. The aforementioned findings suggest that the α-SiX monolayers could be beneficial and compelling host anode material for high-performance LIBs.

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Twin graphene as an anode material for potassium‐ion battery: A first principle study

Barman,

Sarkar

2024

Energy Storage

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Using density functional theory, we have investigated the usage of twin graphene as an anode material for potassium‐ion batteries (KIBs). Twin graphene demonstrates excellent structural and cycling stability, with minimal changes in lattice parameters and negative cohesive energy during K charge/discharge cycles. Notably, the host material (twin graphene) offers multiple stable adsorption sites for potassium ions. We even observed that the pristine twin graphene, which is a semiconductor, consequently becomes metallic upon potassium adsorption. Twin graphene provides a high theoretical capacity of 495.84 mAh/g, along with low diffusion barrier of 0.290 V for K diffusion. Furthermore, the high electrical conductivity and low open‐circuit voltage of the chosen host will definitely enhance its performance as a KIB material. The structural integrity of twin graphene is also retained with the adsorption of potassium ion, as checked through ab initio molecular dynamics simulation. These findings suggest that twin graphene may be considered as a promising anode material for KIBs.

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Two-dimensional SiP3 monolayer as promising anode with Record-high capacity and fast diffusion for Alkali-ion battery

Cited by 34 publications

References 69 publications

Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

Twin-Graphene: A Promising Anode Material for Lithium-Ion Batteries with Ultrahigh Specific Capacity

Two-Dimensional α-SiX (X = N, P) Monolayers as Efficient Anode Material for Li-Ion Batteries: A First-Principles Study

Twin graphene as an anode material for potassium‐ion battery: A first principle study

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