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Cited by 180

The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.

First-Principles Study of Zigzag MoS2 Nanoribbon As a Promising Cathode Material for Rechargeable Mg Batteries

Yang, Siqi, Li, Daixin, Zhang, Tianran, Tao, Zhanliang, Chen, Jun·2012·The Journal of Physical Chemistry C
DOI 10.1021/jp2097026
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Abstract

Zigzag MoS 2 nanoribbon is a promising cathode of rechargeable magnesium batteries. A first-principles study based on density functional theory (DFT) has been carried out on this material concentrating on key issues relating to magnesium adsorption sites, theoretical capacity, and diffusion kinetics. It is found that the Mo top site at the edge of the nanoribbon is favorable for Mg locations. On zigzag MoS 2 nanoribbon, a maximum theoretical capacity of 223.2 mAh g –1 could be achieved by double-side Mg adsorptions. Electronic calculations suggest that partial charge transfers occur between the adsorbed Mg atoms and zigzag MoS 2 nanoribbon, but meanwhile, the covalent hybridizations are still observable. A Mg diffusion pathway on the zigzag MoS 2 nanoribbon is identified as passing two adjacent T sites mediated by the nearest neighboring H site in between. The activation barrier of this process is only 0.48 eV, much reduced from the 2.61 eV of the bulk interlayer migration. The present results give expectation of excellent battery performance by the zigzag MoS 2 nanoribbons.

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Metadata

Authors
Yang, S., Li, D., Zhang, T., Tao, Z., & Chen, J.
Venue
The Journal of Physical Chemistry C
Publisher
American Chemical Society (ACS)
Published
2011-12-22
Volume
116
Issue
1
Pages
1307-1312
ISSN
  • 1932-7447 (ISSN-L)
  • 1932-7455
DOI
10.1021/jp2097026
OpenAlex
W2325814990
Cited by
180
References
1
FWCI
6.46
Type
journal article
Language
en
Open access
closed

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