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Silicon is of special interest in lithium-ion batteries (LIBs) since it has large theoretical specificcapacity or volumetric capacity. The crystal structure, charge distribution and density of states ofLiSi as the Li-poorest side compound at the start of Li intercalation mechanism for Si anode in LIBshas been studied by using Density Functional Theory calculations. The triangular pyramids areformed by four Li atoms. Compared with the charge density of crystalline Si, the Si-Si covalentbonds in LiSi become weak due to Li intercalation. On the other hand, the electrons around the Liatoms in LiSi increase compared with metallic Li. The Li atoms in LiSi have negative charge of0.8300.843 compared with metallic Li. These electrons, which are transferred from p electrons inthe Si atoms, are mainly made of p electrons of the Li atoms. When considering the lithiumintercalation reaction from crystalline Si to LiSi, the average intercalation voltage is 0.4053 V

A study on the stability of O2 on oxometalloporphyrins by the first principles calculations