DFT investigation of elastic, mechanical, vibrational and thermodynamic properties of cadmium dichalcogenides

Musari, A. A.; Joubert, Daniel P.; Adebayo, G.A.

doi:10.1016/j.physb.2018.10.011

Cited by 7 publications

(1 citation statement)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Theoretical calculations were performed in Material Studio 8.0 software. Single-walled carbon nanotubes (CNTs) of 250, 25, 10, and 5 Å were constructed first, then the electron cloud distribution on the surface of CNTs on the Dmol3 module was analyzed, , the ion/electron potential energy was described by ultrasoft pseudopotential, generalized gradient approximation, and the Perdew–Burke–Ernzerhof-related function, and the valence orbitals were expressed by a plane-wave basis set with a fine-quality cut-off energy. − Then, a C atom of CNTs was removed, and a Li atom was placed into the CNTs manually and geometry-optimized in Force Tools with ultrafine quality followed by geometry optimized CASTEP with fine quality. CNTs with 25 Å were selected to calculate the Li diffusion from outside to inside via CASTEP, the tolerances were 1 × 10 –6 eV/atom, and energy cutoff was 650 eV.…”

Section: Methodsmentioning

confidence: 99%

Confining Nano-GeP in Nitrogenous Hollow Carbon Fibers toward Flexible and High-Performance Lithium-Ion Batteries

Zeng

Feng

Liu

et al. 2021

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Although graphite has been used as anodes of lithium-ion batteries (LiBs) for 30 years, its unsatisfactory energy density makes it insufficient toward some new electronic products such as unmanned aerial vehicles. Herein, in situ synthesis of nano-GeP confined in nitrogen-doped carbon (GeP@NC) fibers was designed and performed via coaxial electrospinning followed by a phosphating process. This way ensured the paper-like GeP@NC-x electrode with high conductivity, high flexibility, and lightweight properties, which simultaneously solved the key scientific problems of difficulty in structural design and severe volume expansion of GeP. The inner diameter and wall thickness of the nanofibers can be effectively controlled by adjusting the size of electrospinning needles. It was suggested that the fibers not only effectively inhibited the growth of GeP, resulting in the synthesis of nano-GeP with size less than 50 nm, but also alleviated the volume expansion/agglomeration and improved the diffusion kinetics of Li+ in nano-GeP during cycling. The Li+ diffusion coefficient can be improved by reducing the inner diameter and wall thickness of the fibers. As a model system, the paper-like electrode (GeP@NC-2) with a fiber diameter of 280 nm and a wall thickness of 110 nm exhibited the best electrochemical performance. When applied as anodes in LiBs, it displayed a reversible capacity of 612 mAh g–1 at the 600th cycle at 1 A g–1, while GeP@NC-0 with a solid structure only delivered 239 mAh g–1. Furthermore, the GeP@NC-2 also exhibited good long-term cycling stability at 5 A g–1, and the capacity displayed a slight difference of 221.2 and 209.0 mAh g–1 in a voltage range of 0∼3 V and 0∼1.5 V, respectively. The well-defined synthetic approach combined with unique nanostructural design provided a meaningful reference for the rational design and development of next-generation flexible and high-performance LiB anodes.

show abstract