Journal
CHEMISTRY OF MATERIALS
Volume 30, Issue 8, Pages 2498-2505Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.7b03903
Keywords
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Funding
- National Basic Research Program of China [2015CB251100]
- Beijing Co-construction Project [20150939014]
- China Scholarship Council [201506030049]
- USA National Science Foundation [DMR1608968]
- AGEP GSR fellowship
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012118]
- National Science Foundation [ACI-1053575]
- Direct For Mathematical & Physical Scien [1608968] Funding Source: National Science Foundation
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Metal-ion doping can improve the electrochemical performance of Na3V2(PO4)(3). However, the reason for the enhanced electrochemical performance and the effects of cation doping on the structure of Na3V2(PO4)(3) have yet been probed. Herein, Mg2+ is doped into Na3V2(PO4)(3)/C according to the first principles calculation. The results indicate that Mg2+ prefers to reside in the V site and an extra electrochemical active Na+ is introduced to the Na3V2(PO4)(3)/C crystal to maintain the charge balance. The distribution of Mg2+ in the particle of Na3V2(PO4)(3)/C is further studied by electrochemical impedance spectroscopy. We find that the highest distribution of Mg2+ on the surface of the particles leads to facile surface electrochemical reactions for Mg2+-doped samples, especially at high rates.
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