A theoretical model to determine intercalation entropy and enthalpy: Application to lithium/graphite

被引：32
|
作者：
Perassi, Eduardo M. [1 ]
Leiva, Ezequiel P. M. [1 ]
机构：
[1] Univ Nacl Cordoba, Fac Ciencias Quim, Dept Matemat & Fis, Inst Invest Fisicoquim Cordoba INFIQC, RA-5000 Cordoba, Argentina
来源：
ELECTROCHEMISTRY COMMUNICATIONS | 2016年 / 65卷
关键词：
Entropy; Intercalation; Lithium-ion battery; Lattice-gas; Monte Carlo; Graphite; LITHIUM-ION BATTERY; SCANNING-TUNNELING-MICROSCOPY; LATTICE-GAS MODEL; MOLECULAR-DYNAMICS; GRAPHITE; CELLS; 1ST-PRINCIPLES; TRANSITIONS; PROFILES; GRAPHENE;
D O I：
10.1016/j.elecom.2016.02.003
中图分类号：
O646 [电化学、电解、磁化学];
学科分类号：
081704 ;
摘要：
Intercalation compounds play a fundamental role to increase the capabilities of electrochemical cells to store energy. A new computational model is developed to calculate the intercalation entropy and enthalpy in electrochemical intercalation compounds. The new methodology is applied to the intercalation of lithium ions into graphite, finding a good agreement with experimental measurements. The main features of the experimental data are correctly reproduced, including the step in the intercalation entropy and enthalpy for the stage II to stage I transition. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：48 / 52
页数：5
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