高电压正极学材料li1-xcoo2x=0.75的电子结构.docxVIP

Clean Clean energy economics is one of the most important goals pursued by the human community in the 2 1 th century．In this context，the exploration and application of Li-ion batteries have attracted more and more attentions．Its application has been rapidly expanded from the initial mobile communication equipments to a variety of portable electronic products that related to people’S daily life and entertainment，military，aerospace and medical care．The development in these areas spurred ever-higher requirements on the energy density,reversibility and safety of lithium-ion battedes．In order to meet the growing needs of energy conversion and reservation，searching for new innovative electrode materials and improvement of the existed ones has become the on—going research hotspot recently． To further increase the capacity of the well—developed cathode material LiC002 for lithium ion batteries is an important direction of research．In this paper,the first-principles calculations based on density functional theory has been performed to investigate the geometric and electronic structures of Lil．YC002(x 2 0．75)with high amount of deintercalation of Li，in the purpose of providing information for understanding the nature of the electronic structures of this high-voltage material． The calculations show that Co iS valence 3+in material LiC002．Ⅵmen small amount of Li is extracted from LiC002．some part of C03+are transformed to C04+ owing to losing an electron．When large amount of Li似2 0．75)are extracted， howeveL part of electrons of O一2p orbital are also losed，except for the valence change from C03+to C04+．Therefore，two different oxidation states of oxygen，O 1 and 02．The O1 oxygen takes 1／3 of the total oxygen while 02 oxygen make up the left 2／3．There are obvious differences in the bond lengths between different valence states of Co and different types of oxygen．More electron accumulations between 万方数据 C04+and C04+and 0 ions are found，as compared with those between Co”and O ion