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Disodium Pyridine Dicarboxylate vs Disodium Terephthalate as Anode Materials for Organic Na Ion Batteries: Effect of Molecular Structure on Voltage from the Molecular Modeling Perspective

Published online by Cambridge University Press:  02 May 2017

Yingqian Chen ,
Johann Lüder  and
Sergei Manzhos
Yingqian Chen
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
Johann Lüder
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
*
*E-mail: mpemanzh@nus.edu.sg

Abstract

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Using Density Functional Theory based modeling, we compare sodium attachment to disodium terephthalate (Na2Tph) and a related molecule disodium pyridine dicarboxylate (Na2PDC). We predict that substitution of the Na2Tph’s aromatic ring with pyridine will lead to an increased voltage by about 0.4 V vs Na2+xTph up to Na2+1PDC and a similar voltage to the terephthalate between Na2+1PDC and Na2+2PDC, i.e. a two-plateau behavior vs. a single plateau for Na2+xTph.

Keywords

energy storagesimulationorganic
Type
Articles
Information
MRS Advances , Volume 2 , Issue 54: Energy Storage and Conversion , 2017 , pp. 3231 - 3235
Copyright
Copyright © Materials Research Society 2017 

References

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