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Title: First-Principles Investigation of Ti 2 CSO and Ti 2 CSSe Janus MXene Structures for Li and Mg Electrodes
Award ID(s):
1940099 1905775
NSF-PAR ID:
10288160
Author(s) / Creator(s):
;
Date Published:
Journal Name:
The Journal of Physical Chemistry C
Volume:
125
Issue:
23
ISSN:
1932-7447
Page Range / eLocation ID:
12469 to 12477
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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  1. Abstract

    The chemical stability of 2D MXene nanosheets in aqueous dispersions must be maintained to foster their widespread application. MXene nanosheets react with water, which results in the degradation of their 2D structure into oxides and carbon residues. The latter detrimentally restricts the shelf life of MXene dispersions and devices. However, the mechanism of MXene degradation in aqueous environment has yet to be fully understood. In this work, the oxidation kinetics is investigated of Ti3C2Txand Ti2CTxin aqueous media as a function of initial pH values, ionic strengths, and nanosheet concentrations. The pH value of the dispersion is found to change with time as a result of MXene oxidation. Specifically, MXene oxidation is accelerated in basic media by their reaction with hydroxyl anions. It is also demonstrated that oxidation kinetics are strongly dependent on nanosheet dispersion concentration, in which oxidation is accelerated for lower MXene concentrations. Ionic strength does not strongly affect MXene oxidation. The authors also report that citric acid acts as an effective antioxidant and mitigates the oxidation of both Ti3C2Txand Ti2CTxMXenes. Reactive molecular dynamic simulations suggest that citric acid associates with the nanosheet edge to hinder the initiation of oxidation.

     
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  2. Abstract

    The oxidation of 2D MXenes jeopardizes their shelf life, both in colloidal dispersions and in functional devices. Certain compounds have been shown to effectively mitigate oxidation of MXenes (such as sodium L‐ascorbate, ascorbic acid, and polyanions), but the nature of interaction between these antioxidants and MXene remains unknown, which impedes the future selection and design of improved protection. This work systematically examines the interactions between three classes of organic antioxidant candidates, α‐hydroxy acids, polycarboxylic acids, and phenols with Tin+1CnTxMXenes, specifically Ti3C2Txand Ti2CTx. Interestingly, while some antioxidants provide no protection for the MXenes, and some antioxidants even accelerate their degradation, three antioxidants (e.g., citric acid, tartaric acid, and oxalic acid) protect the MXene nanosheets exceptionally well, showing minimum MXene degradation after the 14‐day storage period. Analysis of the antioxidants’ molecular structure and efficacy suggests that chelation interactions with the transition metal atoms of the nanosheets play a key role in effective protection of MXenes from oxidation.

     
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