MXene/Graphene Heterostructures as High-Performance Electrodes for Li-Ion Batteries

ACS Applied Materials & Interfaces
Yun-Ting DuUdo Schwingenschlögl

Abstract

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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Citations

Nov 6, 2018·Chemical Society Reviews·Jinbo PangMark H Rummeli
Jan 3, 2020·Physical Chemistry Chemical Physics : PCCP·Gayatree Barik, Sourav Pal
Feb 3, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Partha Pratim Dinda, Shweta Meena
Aug 24, 2021·Advanced Materials·Yi WeiBin Xu
Jan 14, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Wenyang ZhangJianxin Zhang
Jan 30, 2019·The Journal of Physical Chemistry Letters·Ilker DemirogluCem Sevik

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