Journal
NANO ENERGY
Volume 38, Issue -, Pages 263-270Publisher
ELSEVIER
DOI: 10.1016/j.nanoen.2017.05.017
Keywords
Metallic carbon; Global structure search; Structural stability; Li-ion battery; Anode material
Categories
Funding
- National Natural Science Foundation of China [NSFC-51471004]
- National Key Research and Development Program of China [2016YFE0127300]
Ask authors/readers for more resources
Metallic carbon has been extensively studied for its potential novel applications in catalysis, superconductivity, and electronic devices. Currently, the design of metallic carbon is mainly by educated intuition which could miss some more stable allotropes. Here we carry out a global structure search on the potential energy surface, and identify a new three-dimensional (3D) metallic carbon phase, termed Hex-C-18, which is energetically more favorable than most of the previously identified 3D metallic carbon allotropes. Using state-of-the-art theoretical calculations, we show that Hex-C-18 not only possesses a high thermodynamic stability, large heat capacity, high Debye stiffness, anisotropic elasticity, and super hardness, but also is a promising anode material for lithium ion batteries (LIBs). As compared to graphite commercially used in LIBs, Hex-C-18 exhibits a lower Li diffusion energy barrier and a higher Li capacity because of its intrinsic metallicity and regular porosity. In addition, the simulated x-ray diffraction of Hex-C-18 matches well with a previously unidentified low-angle diffraction peak in experimental XRD spectra of detonation soot, implying the possibility of its existence in the specimen. This study expands the family of metallic carbon, and may open a new frontier in design of high performance anode materials for LIBs as well.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available