二维材料微观剥离机制的理论计算研究

Computational Study of Microscopic Exfoliation Mechanism of Two-dimensional Materials

二维材料由于其优异的电化学、催化、储能等性能受到广泛的关注,探索剥离新型二维材料是当前研究热点,然而目前二维结构实验制备技术还没有达到精确可控的程度,微观剥离机制还有待研究.据此利用密度泛函理论计算,通过计算GN(石墨烯)、black-P、MoS_(2)、BN,、Ti_(3)C_(2)O_(2)、去Li的LiCoO_(2)、Li、Si 8种材料的剥离能和电荷空间变化,阐明了不同类型材料的微观剥离机制,总结出了3类不同剥离能范围的微观主导机制.这些结果为发展微观层面可控二维材料制备技术提供了一定的理论依据.

Two-dimensional materials have attracted wide attention due to their excellent electrochemical,catalytic,and energy storage properties.Exploring new two-dimensional materials is a current research hotspot.However,the preparation technology of two-dimensional materials has not reached the atomic level under the accurate control,and the microscopic exfoliation mechanism mechanism remains to be studied.In this paper,density functional theory is used to calculate the exfoliation energy and charge density difference of eight materials,including GN(graphene),black-P,MoS_(2),BN,Ti_(3)C_(2)O_(2),LiCoO_(2)without Li,metal Li,and Si,and elucidates their exfoliation mechanisms.Three microscopic mechanisms based on different exfoliation energies are proposed.These results can provide theoretical basis for the development of two-dimensional material preparation technology.