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The S-functionalized Ti3C2 Mxene as a High Capacity Electrode Material for Na-ion Batteries: A DFT Study

Abstract

MXenes are attracting much attention as electrode materials due to their excellent energy storage properties and electrical conductivity, and the energy storage capacities were found to strongly depend on the surface terminal groups. Here S-functionalized Ti3C2 as one representative MXene materials is designed. Our density functional theory (DFT) calculations are performed to investigate the geometric and electronic properties, dynamical stability, and Na storage capability of Ti3C2, Ti3C2O2 and Ti3C2S2 systems. The Ti3C2S2 monolayer is proved to be metallic behavior and stable structure, meanwhile exhibits a low diffusion barrier and high storage capacity (up to Ti3C2S2Na4 stoichiometry) of Na ion batteries (NIBs). The superior properties such as good electronic conductivity, fast charge–discharge rates, low open circuit voltage (OCV), and high theoretical Na storage capacity, make Ti3C2S2 monolayer a promising anode material for NIBs compared to Ti3C2O2 monolayer. More importantly, similar to Ti3C2S2 monolayer, other MXenes with high charge density difference and suitable lattice constant can be formed, thus the energy storage properties are worthy of further study. This finding will be useful to the design of anode materials for NIBs.

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Publication details

The article was received on 14 Oct 2017, accepted on 10 Jan 2018 and first published on 10 Jan 2018


Article type: Paper
DOI: 10.1039/C7NR07649E
Citation: Nanoscale, 2018, Accepted Manuscript
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    The S-functionalized Ti3C2 Mxene as a High Capacity Electrode Material for Na-ion Batteries: A DFT Study

    Q. meng, J. Ma, Y. Zhang, Z. Li, C. Zhi, A. Hu and J. Fan, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C7NR07649E

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