M‑Site Vacancy-Mediated Adsorption and Diffusion of Sodium on Ti2CO2 MXene

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)82-90
Journal / PublicationJournal of Physical Chemistry C
Issue number1
Online published28 Dec 2020
Publication statusPublished - 14 Jan 2021


MXenes is a promising electrode material for Na ion batteries. To achieve better electrode performance in different aspects, we provide theoretical insight into vacancy engineering of a common MXene, Ti2CO2. We find that the vacancy changes conductivity of Ti2CO2, gives rise to stronger Na ion adsorption, and increases the capacity by introducing more accommodation for Na ion. Vacancy-affected Na ion diffusion is also investigated, which shows different trends according to its relative position to vacancy. The present results not only provide a fundamental understanding of vacancy in MXene but also shed some light on the possible strategy for improving the performance of MXene as electrode material through vacancy engineering.