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中文摘要：
综述了锂离子电池正极材料的第一性原理计算研究进展，重点评述了第一性原理在锂离子电池正极材料平均充放电电压的预测、锂的嵌／脱机理、电子结构的研究以及其它物理化学性质的理论计算中的应用，并对今后的应用情况进行了展望。
英文摘要：
The research progresses in the first principle calculations for Li-ion battery cathode material were summarized. The prediction of the average charge-discharge voltage of Li-ion battery cathode material, the mechanism of lithium intercalation and de-intercalation, the investigation of electronic structure of cathode material and other theoretical calculation applications in physicochemical properties, and the application status for the future were prospected.
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In situ formation of N,O-bidentate ligand via the hydrogen bond for highly efficient Suzuki reaction
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Effects of carbonization conditions on the properties of coal-based microfiltration carbon membranes
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Preparation of High-Surface-Area MoS2 and Its Catalytic Performance for Selective Hydrogenation of Q
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