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

Abstract

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.

A Tripartite Composite Incorporating Nitrogen-Doped Graphene Oxide, Polypyrrole, and Silica for Lithium-Ion Battery Anodes

“…The sample prepared with high ratio of doped graphene oxide (N2) had high initial capacity compared with the other battery since the theoretical capacity of graphene oxide and polypyrrole were 744 mAh g −1 and 72 mAh g −1 , respectively. [76][77][78] In the first cycle, the specific discharge capacity of the battery prepared with N1 anode was 501 mAh g −1 , discharge capacity was 360 mAh g −1 . The first cycle's initial coulombic efficiency (ICE) was approximately 72% for N1 including battery, whereas (N2)'s first coulombic efficiency was around 60%, with discharge and charge specific capacities of 785 and 473 mAh g −1 , respectively.…”

Application of Graphene in Lithium-Ion Batteries

“…It is important to utilize the effective capacity of the active material. Compared with conductive agents such as commercial conductive agent carbon black (CB), graphene has higher conductivity and specific surface area, and studies have shown that advanced carbon materials, including carbon (one-dimensional) [50], graphene (two-dimensional) [51,52], and 3D graphene backbones (three-dimensional) [53], have been used to build continuous conductive networks for LIBs [54].…”

“…The graphene-metal composite material produced by the graphene coating method can, however, improve the electrochemical performance of LIBs [79]. The flexible characteristics of graphene can effectively inhibit the metal electrode volume expansion during the charging and discharging process, and the morphology of graphene can change with changes in the preparation method [52,80,81]. With excellent electrical conductivity, graphene can establish a conductive network between particles, and the high specific surface area can also increase the storage capacity of lithium.…”

“…With excellent electrical conductivity, graphene can establish a conductive network between particles, and the high specific surface area can also increase the storage capacity of lithium. Numerous studies have shown that the graphene-metal composite materials applied as anode materials can greatly improve the performance of LIBs [52,[80][81][82]. The bilayer graphene (BGra) was synthesized by the thermal evaporation-deposition assisted chemical vapor deposition (CVD) method by coating on Si nanoparticles [83], as shown in the process diagram in Figure 7a-c.…”

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

“…The K atom is adsorbed at a distance of 2:08 Å from the center of the plane of the triangular hollow of the twin graphene at the A1 site. A more negative value of the adsorption energy E ads ð Þ indicates energetically favorable adsorption, demonstrating that an exothermic reaction between the substrate and K-ion 25,38 occurred during the intercalation process. We have also incorporated the Grimme DFT-D2 vdW correction for higher precision and it is noted that the adsorption energy for K adsorbed at the A1 site to be À1:83 eV with an adsorption height of 1:94 Å from the middle of the plane of the triangular hollow which once again affirms the position as the highest stable site with higher stability.…”