石墨烯
MXenes公司
材料科学
异质结
电极
电化学
纳米技术
合理设计
光电子学
物理化学
化学
作者
Yunting Du,Xiang Kan,Feng Yang,Li‐Yong Gan,Udo Schwingenschlögl
标识
DOI:10.1021/acsami.8b10729
摘要
Recently, MXene/graphene heterostructures have been successfully fabricated and found to exhibit outstanding performance as electrodes for Li-ion batteries. However, insights into the mechanism behind the encouraging experimental results are missing. We use first-principles calculations to systematically investigate the electrochemical properties of MXene/graphene heterostructures, choosing Ti2CX2 (X = F, O, and OH) as representative MXenes. Our calculations disclose that the presence of graphene not only avoids restacking effects of MXene layers but also enhances the electric conductivity, Li adsorption strength (while maintaining a high Li mobility), and mechanical stiffness. These favorable attributes collectively lead to the excellent performance of MXene/graphene electrodes observed experimentally. While the Ti2CO2/graphene heterostructure is proposed to be the most promising candidate within the studied materials, the developed comprehensive understanding is of significance also for the future rational design of MXene-based electrodes.
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