新型二维碳化物晶体储锂性能的理论研究

doi:10.3866/PKU.WHXB201510136

Abstract

Abstract:

MXenes are a new series of two-dimensional (2D) carbides or nitrides. Lithium storage properties and lithiated structures of three MXenes phases, Ti₂C, V₂C, and Nb₂C, are studied by density functional theory. Additionally, the influence of fluorine functional groups on the lithiated structures and properties are also investigated. By calculating the adsorption energy, density of state, and charge population, we observe that double Li atom layers can be adsorbed on the surfaces of MXenes. For Ti₂C, V₂C, and Nb₂C, the calculated maximum Li capacities reach values up to 995.04, 941.31, and 541.93 mAh·g^-1, respectively. Fluorine functional groups are observed to effectively enhance the stability and conductivity of the lithiated structures of these three 2D crystals.

Key words: MXene, 2D crystal, Density functional theory, Li-battery

MSC2000:

O641

Jin-Feng. CHEN,Qian-Ku. HU,Ai-Guo. ZHOU,Dan-Dan. SUN. Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides[J].Acta Phys. -Chim. Sin., 2015, 31(12): 2278-2284.

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Theoretical Studies of Lithium Storage Properties of Novel Two-Dimensional Carbides

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