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Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study

Cited 110 time in Web of Science Cited 112 time in Scopus
Authors
Park, Chan Sun; Kim, Heejin; Shakoor, Rana A.; Yang, Eunjeong; Lim, Soo Yeon; Kahraman, Ramazan; Jung, Yousung; Choi, Jang Wook
Issue Date
2013-02
Citation
Journal of the American Chemical Society, Vol.135 No.7, pp.2787-2792
Abstract
Sodium ion batteries (SIBs) have many advantages such as the low price and abundance of sodium raw materials that are suitable for large-scale energy storage applications. Herein, we report an Mn-based pyrophosphate, Na2MnP2O7, as a new SIB cathode material. Unlike most Mn-based cathode materials, which suffer severely from sluggish kinetics, Na2MnP2O7 exhibits good electrochemical activity at similar to 3.8 V vs Na/Na+ with a reversible capacity of 90 mAh g(-1) at room temperature. It also shows an excellent cycling and rate performance: 96% capacity retention after 30 cycles and 70% capacity retention at a c-rate increase from 0.05C to 1C. These electrochemical activities of the Mn-containing cathode material even at room temperature with relatively large particle sizes are remarkable considering an almost complete inactivity of the Li counterpart, Li2MnP2O7. Using first-principles calculations, we find that the significantly enhanced kinetics of Na2MnP2O7 is mainly due to the locally flexible accommodation of Jahn-Teller distortions aided by the corner-sharing crystal structure in triclinic Na2MnP2O7. By contrast, in monoclinic Li2MnP2O7, the edge-sharing geometry causes multiple bonds to be broken and formed during charging reaction with a large degree of atomic rearrangements. We expect that the similar computational strategy to analyze the atomic rearrangements can be used to predict the kinetics behavior when exploring new cathode candidates.
ISSN
0002-7863
URI
http://hdl.handle.net/10371/164583
DOI
https://doi.org/10.1021/ja312044k
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Chemical and Biological Engineering (화학생물공학부)Journal Papers (저널논문_화학생물공학부)
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