First principle calculation of lithiation/delithiation voltage in Li-ion battery materials  

作　　者：ZHU XiaoHui CHEN Ning LIAN Fang SONG YaPing LI Yang 

机构地区：[1]School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China [2]Department of Engineering Science and Materials, University of Puerto Rico, Mayaguez, PR 00681-9044, USA

出　　处：《Chinese Science Bulletin》2011年第30期3229-3232,共4页

基　　金：supported by the National High Technology Research and Development Program of China (2009AA03Z226);the National Natural Science Foundation of China (50702007 and 51072023);the National Science Foundation (DMR-0821284);NASA (NNX10AM80H and NNX07AO30A)

摘　　要：A first principle method, based on the density functional theory, was used to investigate the average voltage of lithiation/delithiation for Li-ion battery materials across 7 categories and 18 series, including LiMO 2 , LiMn 2 O 4 , LiMPO 4 , Li 2 MSiO 4 and graphite. The average voltage of lithiation/delithiation in the relevant electrode materials was obtained by comparing the total-energy difference, before and after an electrochemical reaction. The calculated values were in good agreement with experimental data. The systematic difference between the simulated and experimental values could be explained in terms of the binding energy on the surface of the lithium electrode. This type of calculation method could be applied as an easy and effective tool for predicting the potential performance of new lithiation/delithiation materials.A first principle method, based on the density functional theory, was used to investigate the average voltage of lithiation/delithiation for Li-ion battery materials across 7 categories and 18 series, including LiMO2, LiMn204, LiMPO4, Li2MSiO4 and graphite. The average voltage of lithiation/delithiation in the relevant electrode materials was obtained by comparing the total-energy difference, before and after an electrochemical reaction. The calculated values were in good agreement with experimental data. The systematic difference between the simulated and experimental values could be explained in terms of the binding energy on the surface of the lithium electrode. This type of calculation method could be applied as an easy and effective tool for predicting the potential performance of new lithiation/delithiation materials.

关 键 词：第一原理计算 电池材料 平均电压 锂离子 锂化 LIMN204 密度泛函理论 电化学反应 

分 类 号：TM912[电气工程—电力电子与电力传动] TM911