Theoretical studies of SiC van der Waals heterostructures as anodes of Li-ion batteries

He, Xiaowei; Tang, Anwen; Li, Yang; Zhang, Yongfan; Chen, Wenkai; Huang, Shuping

doi:10.1016/j.apsusc.2021.150269

Cited by 67 publications

(33 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The calculated formation energies of various defects in graphene are listed in Table . The calculated formation energy of the SW defect in graphene is 4.45 eV, a bit larger than the one for the SiC monolayer . However, it is smaller than those reported in the literature for a monolayer of graphite (4.8 eV by GGA and 5.2 eV by local density approximation), which is mainly due to the different concentration of the SW defect, that is, different sizes of lattice cells used in the calculations.…”

Section: Resultscontrasting

confidence: 60%

“…The calculated formation energy of the SW defect in graphene is 4.45 eV, a bit larger than the one for the SiC monolayer. 43 However, it is smaller than those reported in the literature for a monolayer of graphite (4.8 eV by GGA and 5.2 eV by local density approximation), 44 which is mainly due to the different concentration of the SW defect, that is, different sizes of lattice cells used in the calculations. The SV defect has a much higher formation energy (7.63 eV) than the SW defect, indicating that it is easier for the SW defect to form in experiments.…”

Section: Resultsmentioning

confidence: 82%

See 1 more Smart Citation

Iron(II) Phthalocyanine Adsorbed on Defective Graphenes: A Density Functional Study

et al. 2022

Self Cite

View full text Add to dashboard Cite

The adsorptions of iron(II) phthalocyanine (FePc) on graphene and defective graphene were investigated systematically using density functional theory. Three types of graphene defects covering stone-wales (SW), single vacancy (SV), and double vacancy (DV) were taken into account, in which DV defects included DV(5-8-5), DV(555-777), and DV(5555-6-7777). The calculations of formation energies of defects showed that the SW defect has the lowest formation energy, and it was easier for DV defects to form compared with the SV defect. It is more difficult to rotate or move FePc on the surface of defective graphenes than on the surface of graphene due to bigger energy differences at different sites. Although the charge analysis indicated the charge transfers from graphene or defective graphene to FePc for all studied systems, the electron distributions of FePc on various defective graphenes were different. Especially for FePc@SV, the d xy orbital of Fe in the conduction band moved toward the Fermi level about 1 eV, and the d xz of Fe in the valence band for FePc@SV also moved toward the Fermi level compared with FePc@graphene and other FePc@defective graphenes. Between the planes of FePc and defective graphene, the electron accumulation occurs majorly in the position of the FePc molecular plane for FePc@SW, FePc@DV(5-8-5), and FePc@DV(5555-6-7777) as well as FePc@graphene. However, electrons were accumulated on the upper and lower surfaces of the FePc molecular plane for FePc@SV and FePc@DV(555-777). Thus, the electron distribution of FePc can be modulated by introducing the interfaces of different defective graphenes.

show abstract

Section: Resultscontrasting

confidence: 60%

Section: Resultsmentioning

confidence: 82%

Iron(II) Phthalocyanine Adsorbed on Defective Graphenes: A Density Functional Study

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…Graphene and graphene like systems, BN and its derivatives, transition metal di-chacogenides, transition metal nitrides, M-Xenes, phosphorenes and its analogues, carbon nitride systems (g-CN, g-C 3 N 4 , C 2 N, C 3 N) have already been reported to have excellence in this field. [6][7][8][9][10][11][12][13][14][15][16] However it is worth to mention that, introducing porous nature in monolayers abnormally enriches the specific storage capacity. [8,17,18] Graphene, carbon nitride systems (from C 3 N to g-C 3 N 4 ) had encountered similar effects.…”

Section: Introductionmentioning

confidence: 99%

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

2022

View full text Add to dashboard Cite

In present day Li‐ion batteries (LIBs) is the most successful and widely used rechargeable batteries. The continuous effort is going on in finding suitable electrode material for LIBs for improved performance in terms of life‐time, storage capacity etc. Computational chemistry plays an important role in identifying suitable electrode materials through electronic structure calculation. By employing state of the art density functional theory we herein explored the electronic structure of homogeneous holey carbon nitride monolayers (CxN3, x=10,19) to understand its suitability as electrode material for rechargeable LIB. The monolayers have shown high negative adsorption energy for Li adsorption and more interestingly the band structure of monolayers reveal Dirac semimetallic character thus would exhibit high electronic conductivity. Meanwhile, monolithiation introduces metallicity in these monolayers. The calculated average open circuit voltages of the monolayers lie in the range of 0.45 to 0.09 V, which are typically observed in high performance anode materials. Moreover, these monolayers achieve ultrahigh theoretical specific capacity upto 2092.01 mAh/g and low diffusion barrier from 0.004 to 0.44 eV. Based on our computational study we suggest that, the CxN3 monolayers could be a promising anode material in search of low‐cost and high performance LIBs.

show abstract

“…The performance of an electrode can be estimated by calculating the open circuit voltage (V) as follows V ¼ À E f e j jn Na considering that the entropy and volume effects are neglected at 0 K. 74 Here, E f is the formation energy, e is the electron charge, and n Na is the number of Na atoms in the unit cell. Likewise, the maximum theoretical storage capacity is given by…”

Section: Resultsmentioning

confidence: 99%

“…where M HSiNW is the relative molecular mass of the H-SiNW, z is the valence of the ionized atom (z = 1), and F is the Faraday constant (26 801 mAh/mol). 74 Figure 7A shows the open circuit voltage (V) as a function of the concentration of Na atoms per unit cell. The results indicate that the maximum and minimum values of V are 4.25, and 3.94 V respectively.…”

Section: Resultsmentioning

confidence: 99%

Tunable electronic properties of silicon nanowires as sodium‐battery anodes

Arellano

Salazar

Miranda

et al. 2022

Intl J of Energy Research

View full text Add to dashboard Cite

Summary Although materials for lithium‐ion batteries have been extensively studied, alternatives such as sodium‐ion batteries have acquired a renewed interest due to the abundance of Na compared to Li. However, the investigation of new materials for Na battery anodes is still in progress. In this work, a density functional study of the electronic properties of hydrogen passivated silicon nanowires (H‐SiNWs) with interstitial Na atoms is presented. The studied H‐SiNWs are grown along the [001] crystallographic direction and have a diameter close to 2.5 nm. Moreover, from 1 to 12 interstitial Na atoms per H‐SiNW unit cell were considered. The results reveal that the former semiconducting nanowires become metallic for all the Na concentrations, even for the case of a single Na atom. The formation energy diminishes as a function of the concentration of Na atoms, revealing a loss of energetic stability since the size of the Na atoms strongly modify the Si‐Si bonds. Moreover, when the Na atoms are removed from the metallic sodiated H‐SiNW and relaxed again, for concentrations between 1 and 8 Na atoms, the resulting structure corresponds to the original H‐SiNW one, indicating that the Na insertion/extraction process is a reversible one. In contrast, for concentrations between 10 and 12 Na atoms, the structure that results from removing of these Na atoms has a different atomic arrangement, in comparison with the initial H‐SiNW, and also smaller band gap. These results open the possibility to consider the H‐SiNWs as potential anodic materials in sodium rechargeable batteries.

show abstract

Theoretical studies of SiC van der Waals heterostructures as anodes of Li-ion batteries

Cited by 67 publications

References 51 publications

Iron(II) Phthalocyanine Adsorbed on Defective Graphenes: A Density Functional Study

Iron(II) Phthalocyanine Adsorbed on Defective Graphenes: A Density Functional Study

2D Homogeneous Holey Carbon Nitride: An Efficient Anode Material for Li‐ion Batteries With Ultrahigh Capacity

Tunable electronic properties of silicon nanowires as sodium‐battery anodes

Contact Info

Product

Resources

About