scholarly journals Potential Application of Graphene/Antimonene Herterostructure as an Anode for Li-Ion Batteries: A First-Principles Study

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1430
Author(s):  
Ping Wu ◽  
Peng Li ◽  
Min Huang
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Density Functional ◽  
Specific Capacity ◽  
Lithium Ion ◽  
Open Circuit ◽  
Interlayer Distance ◽  
Recycling Rate ◽  
Free Standing ◽  
Interlayer Region

To suppress the volume expansion and thus improve the performance of antimonene as a promising anode for lithium-ion batteries, we have systematically studied the stability, structural and electronic properties of the antimonene capped with graphene (G/Sb heterostructure) upon the intercalation and diffusion of Li atoms by first-principles calculations based on van der Waals (vdW) corrected density functional theory. G/Sb exhibits higher Young’s modulus (armchair: 145.20, zigzag: 144.36 N m−1) and improved electrical conductivity (bandgap of 0.03 eV) compared with those of antimonene. Li favors incorporating into the interlayer region of G/Sb rather than the outside surfaces of graphene and antimonene of G/Sb heterostructure, which is caused by the synergistic effect. The in-plane lattice constants of G/Sb heterostructure expand only around 4.5%, and the interlayer distance of G/Sb increases slightly (0.22 Å) at the case of fully lithiation, which indicates that the capping of graphene on antimonene can effectively suppress the volumetric expansion during the charging process. Additionally, the hybrid G/Sb heterostructure has little influence on the migration behaviors of Li on the outside of graphene and Sb surfaces compared with their free-standing monolayers. However, the migration energy barrier for Li diffusion in the interlayer region (about 0.59 eV) is significantly affected by the geometry structure, which can be reduced to 0.34 eV simply by increasing the interlayer distance. The higher theoretical specific capacity (369.03 mAh g−1 vs 208 mAh g−1 for antimonene monolayer) and suitable open circuit voltage (from 0.11 V to 0.89 V) of G/Sb heterostructure are beneficial for anode materials of lithium-ion batteries. The above results reveal that G/Sb heterostructure may be an ideal candidate of anode for high recycling–rate and portable lithium-ion batteries.

Novel high-performance anodic materials for lithium ion batteries: Two-dimensional alloying monolayers Sn-X (X=C, Si, Ge)

2021 ◽  
Author(s):  
Pengfei Zhu ◽  
Yunxiao Zu ◽  
Yue Kuai ◽  
shuli Gao ◽  
Ge Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Lithium Ion ◽  
Theory Method ◽  
Two Dimensional ◽  
Functional Theory

Lithium-ion batteries (LIBs) have always been the focus of energy storage. Here, first-principles density functional theory method was used to explore the possibility of using stanene derived structure as LIBs...

scholarly journals First-Principles Study on the Adsorption and Dissociation of Impurities on Copper Current Collector in Electrolyte for Lithium-Ion Batteries

Materials ◽  
2018 ◽  
Vol 11 (7) ◽  
pp. 1256 ◽  
Author(s):  
Jian Chen ◽  
Chao Li ◽  
Jian Zhang ◽  
Cong Li ◽  
Jianlin Chen ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Density Functional ◽  
Physical Adsorption ◽  
Lithium Ion ◽  
Current Collector ◽  
Residual Water ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The copper current collector is an important component for lithium-ion batteries and its stability in electrolyte impacts their performance. The decomposition of LiPF6 in the electrolyte of lithium-ion batteries produces the reactive PF6, which reacts with the residual water and generates HF. In this paper, the adsorption and dissociation of H2O, HF, and PF5 on the Cu(111) surface were studied using a first-principles method based on the density functional theory. The stable configurations of HF, H2O, and PF5 adsorbed on Cu(111) and the geometric parameters of the admolecules were confirmed after structure optimization. The results showed that PF5 can promote the dissociation reaction of HF. Meanwhile, PF5 also promoted the physical adsorption of H2O on the Cu(111) surface. The CuF2 molecule was identified by determining the bond length and the bond angle of the reaction product. The energy barriers of HF dissociation on clean and O-atom-preadsorbed Cu(111) surfaces revealed that the preadsorbed O atom can promote the dissociation of HF significantly.

Hierarchical CuOx–Co3O4 heterostructure nanowires decorated on 3D porous nitrogen-doped carbon nanofibers as flexible and free-standing anodes for high-performance lithium-ion batteries

2019 ◽  
Vol 7 (13) ◽  
pp. 7691-7700 ◽  
Author(s):  
Huanhui Chen ◽  
Jiao He ◽  
Yongliang Li ◽  
Shan Luo ◽  
Lingna Sun ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
High Performance ◽  
Specific Capacity ◽  
Rate Capability ◽  
Lithium Ion ◽  
Cycling Performance ◽  
Free Standing ◽  
High Specific Capacity ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The free-standing CuOx–Co3O4@PNCNF anode delivers high specific capacity, rate capability, and cycling performance for lithium-ion batteries.

scholarly journals Advances in the Applications of Graphene-Based Nanocomposites in Clean Energy Materials

Crystals ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 47
Author(s):  
Yiqiu Xiang ◽  
Ling Xin ◽  
Jiwei Hu ◽  
Caifang Li ◽  
Jimei Qi ◽  
...  
Keyword(s):  
Solar Cells ◽  
Fuel Cells ◽  
Lithium Ion Batteries ◽  
Electrode Materials ◽  
Specific Capacity ◽  
Lithium Ion ◽  
Clean Energy ◽  
Proton Exchange ◽  
Energy Storage And Conversion ◽  
Thermoelectric Conversion

Extensive use of fossil fuels can lead to energy depletion and serious environmental pollution. Therefore, it is necessary to solve these problems by developing clean energy. Graphene materials own the advantages of high electrocatalytic activity, high conductivity, excellent mechanical strength, strong flexibility, large specific surface area and light weight, thus giving the potential to store electric charge, ions or hydrogen. Graphene-based nanocomposites have become new research hotspots in the field of energy storage and conversion, such as in fuel cells, lithium-ion batteries, solar cells and thermoelectric conversion. Graphene as a catalyst carrier of hydrogen fuel cells has been further modified to obtain higher and more uniform metal dispersion, hence improving the electrocatalyst activity. Moreover, it can complement the network of electroactive materials to buffer the change of electrode volume and prevent the breakage and aggregation of electrode materials, and graphene oxide is also used as a cheap and sustainable proton exchange membrane. In lithium-ion batteries, substituting heteroatoms for carbon atoms in graphene composite electrodes can produce defects on the graphitized surface which have a good reversible specific capacity and increased energy and power densities. In solar cells, the performance of the interface and junction is enhanced by using a few layers of graphene-based composites and more electron-hole pairs are collected; therefore, the conversion efficiency is increased. Graphene has a high Seebeck coefficient, and therefore, it is a potential thermoelectric material. In this paper, we review the latest progress in the synthesis, characterization, evaluation and properties of graphene-based composites and their practical applications in fuel cells, lithium-ion batteries, solar cells and thermoelectric conversion.

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