Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries
Monolayer MBenes: prediction of anode materials for high-performance lithium/sodium ion batteries
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单层MBenes：高性能锂/钠离子电池负极材料的预测
DOI：
10.1039/c9nr05708k
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发表时间：
2019-11-14
期刊：
影响因子：
6.7
通讯作者：
Gao, Hongtao
中科院分区：
文献类型：
--
作者：
Jia, Jun;Li, BiJun;Gao, Hongtao
新型高性能电极材料的设计和制造对于推动下一代能量转换和储能器件的发展至关重要。在这里，我们报告了一系列正交的二维过渡金属硼化物（MBenes）的第一性原理密度泛函理论的基础上，它可以通过机械剥离MBene从一个大的MAB相，包括V2 B2，Cr2 B2，Mn 2B 2，Ti 2B 2，Zr 2B 2，和Nb 2B 2。通过AIMD模拟和声子谱证实了单层MBenes在室温下的热力学和动力学稳定性。本文研究了二维MBenes（V，Cr，Mn）作为锂/钠离子负极材料的潜力。研究表明，MBenes具有固有的金属特性，其力学性能表明，MBenes具有高的杨氏模量和各向异性、低的扩散电位和低的开路电压，在实际应用中具有优异的倍率性能和良好的化学稳定性。此外，官能化倾向于强烈降低电化学性能，在实验中应尽可能避免。这些有趣的发现充分证明了所预测的单层MBenes是有吸引力的锂/钠离子电池负极材料。
The design and fabrication of new high-performance electrode materials are critical for driving the development of next-generation energy conversion and energy storage devices. Here, we report a series of orthogonal two-dimensional transition metal borides (MBenes) based on first-principles density functional theory, which can be obtained by mechanically stripping an MBene from a large MAB phase, including V2B2, Cr2B2, Mn2B2, Ti2B2, Zr2B2, and Nb2B2. The thermodynamic and kinetic stability of monolayer MBenes at room temperature was confirmed by AIMD simulations and phonon spectra. We investigated the potential of two-dimensional MBenes (V, Cr, Mn) as lithium/sodium ion anode electrode materials. Research shows that MBenes have inherent metallic properties, and their mechanical properties indicate that MBenes have high Young's modulus and anisotropy, low diffusion potential and low open-circuit voltage, with outstanding rate performance and good chemical stability in practical applications. In addition, functionalization tends to strongly reduce electrochemical performance and should be avoided as much as possible in experiments. These interesting findings fully demonstrate that the predicted monolayer MBenes are attractive anode materials for lithium/sodium ion batteries.