First principle calculation of lithiation/delithiation voltage in Li-ion battery materials |
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| Authors: | XiaoHui Zhu Ning Chen Fang Lian YaPing Song Yang Li |
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| Institution: | ZHU XiaoHui 1*,CHEN Ning 1,LIAN Fang 1,SONG YaPing 1 & LI Yang 2 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,Mayagüez,PR 00681-9044,USA |
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| Abstract: | 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 experimen... |
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| Keywords: | first principle Li-ion batteries average voltage of lithiation/delithiation |
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