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Novel organic molecular bridging strategy in Ti3CN interlayers towards stable and rapid sodium ions storage.

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Title: Novel organic molecular bridging strategy in Ti3CN interlayers towards stable and rapid sodium ions storage.
Authors: Wang, Xiao-Rui1,2 (AUTHOR), Shi, Wen-Jie1,2 (AUTHOR), Jiao, Ai-Jun3 (AUTHOR), Fu, Zhen-Hai3 (AUTHOR), Li, Min-Peng1,2 (AUTHOR), Li, Hong-Yan1,2 (AUTHOR), Zheng, Cai-Xia1,2 (AUTHOR), Hu, Yu-Xia1,4 (AUTHOR) huyuxiav@163.com, Xue, Hong-Tao1 (AUTHOR), Liu, Mao-Cheng1,2 (AUTHOR) liumc@lut.edu.cn
Source: Electrochimica Acta. Feb2025, Vol. 514, pN.PAG-N.PAG. 1p.
Subjects: Molecular structure, Activation energy, Ion migration & velocity, Carbonyl group, Columns
Abstract: • Organic molecules are bridged into Ti 3 CN interlayers through strong chemical bonds. • DFT calculations predicted active sodium ions storage sites. • DFT calculations predicted diffusion energy barrier of Ti 3 CN and Ti 3 CN-TOAA. • Molecules bridging can modify the 2D layered structure and interlayer environment of Ti 3 CN. • Molecules bridged Ti 3 CN achieved stable and rapid sodium ions storage. MXenes is considered as one of the most potential sodium ions storage materials due to its superior metallic conductivity, abundant surface functional groups, extensive specific surface area, and tunable interlayer spacing. Nevertheless, its practical application is hindered by severe volumetric expansion/shrinkage and slow sodium ions diffusion during sodium ions insertion/extraction process. Herein, a novel organic acid molecules bridging strategy is reported to stabilize layered structure and adjust the interlayer spacing of Ti 3 CN, which is realized by bridging organic acid molecules (named as TOAA) into Ti 3 CN interlayers (named as Ti 3 CN-TOAA) to form strong amido (HN C=O) bonds. The carbonyl groups of TOAA molecules can not only provide active sites for sodium ions storage, but also inhibit volumetric expansion/shrinkage by providing strain/pillar effects within the Ti 3 CN interlayers, achieving stable and rapid sodium ions storage. Consequently, the interlayer spacing of Ti 3 CN-TOAA (1.42 nm) is enlargered compared with that of Ti 3 CN (1.22 nm), while the sodium ions migration barrier of Ti 3 CN-TOAA is reduced by 0.09 eV Ti 3 CN-TOAA demonstrates superior cycling stability (the capacity retention remains at 83.2% after 2000 cycles at 0.5 A g-1) and rate capability (2.5 times the capacity of pristine Ti 3 CN at 5.0 A g-1). Significantly, the Ti 3 CN-TOAA||AC sodium ions capacitor (SIC) exhibits excellent cycling stability, retaining 79.3% of its capacity after 8000 cycles at 1.0 A g-1. This work presents a novel approach to achieving stable and rapid sodium ions storage by stabilizing layered structure and adjusting interlayer spacing. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:• Organic molecules are bridged into Ti 3 CN interlayers through strong chemical bonds. • DFT calculations predicted active sodium ions storage sites. • DFT calculations predicted diffusion energy barrier of Ti 3 CN and Ti 3 CN-TOAA. • Molecules bridging can modify the 2D layered structure and interlayer environment of Ti 3 CN. • Molecules bridged Ti 3 CN achieved stable and rapid sodium ions storage. MXenes is considered as one of the most potential sodium ions storage materials due to its superior metallic conductivity, abundant surface functional groups, extensive specific surface area, and tunable interlayer spacing. Nevertheless, its practical application is hindered by severe volumetric expansion/shrinkage and slow sodium ions diffusion during sodium ions insertion/extraction process. Herein, a novel organic acid molecules bridging strategy is reported to stabilize layered structure and adjust the interlayer spacing of Ti 3 CN, which is realized by bridging organic acid molecules (named as TOAA) into Ti 3 CN interlayers (named as Ti 3 CN-TOAA) to form strong amido (HN C=O) bonds. The carbonyl groups of TOAA molecules can not only provide active sites for sodium ions storage, but also inhibit volumetric expansion/shrinkage by providing strain/pillar effects within the Ti 3 CN interlayers, achieving stable and rapid sodium ions storage. Consequently, the interlayer spacing of Ti 3 CN-TOAA (1.42 nm) is enlargered compared with that of Ti 3 CN (1.22 nm), while the sodium ions migration barrier of Ti 3 CN-TOAA is reduced by 0.09 eV Ti 3 CN-TOAA demonstrates superior cycling stability (the capacity retention remains at 83.2% after 2000 cycles at 0.5 A g-1) and rate capability (2.5 times the capacity of pristine Ti 3 CN at 5.0 A g-1). Significantly, the Ti 3 CN-TOAA||AC sodium ions capacitor (SIC) exhibits excellent cycling stability, retaining 79.3% of its capacity after 8000 cycles at 1.0 A g-1. This work presents a novel approach to achieving stable and rapid sodium ions storage by stabilizing layered structure and adjusting interlayer spacing. [ABSTRACT FROM AUTHOR]
ISSN:00134686
DOI:10.1016/j.electacta.2025.145670