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Journal of Materials Science
Erschienen in: Journal of Materials Science 1/2019

11.09.2018 | Computation

Reversible hydrogen storage behaviors of Ti2N MXenes predicted by first-principles calculations

verfasst von: Yameng Li, Yongliang Guo, Wangao Chen, Zhaoyong Jiao, Shuhong Ma

Erschienen in: Journal of Materials Science | Ausgabe 1/2019

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Abstract

The hydrogen storage behaviors of the nitride-based MXenes Ti2N have been investigated by performing density functional calculations. It is observed that H2-molecules could be adsorbed on and desorbed from Ti2N monolayer with suitable adsorption strength under ambient conditions. Moreover, the stability and hydrogen adsorption behaviors are analyzed by computing adsorption energy, charge population and ab initio molecular dynamic simulations. The Kubas-type interaction of the H2-molecules with Ti2N monolayer is investigated according to the charge transfer and electronic projected density of states. Specifically, it is found that the maximum hydrogen storage capacity of Ti2N reaches up to 8.555 wt%, in which the reversible hydrogen storage capacity is of 3.422 wt%. In addition, OH-group-decorated Ti2N has great advantages on hydrogen storage, and the reversible hydrogen storage capacity is of 2.656 wt%. Therefore, the 2D Ti2N MXenes are expected for a potential candidate as reversible hydrogen storage materials under ambient conditions.
Vorheriger Artikel First-principles calculation of quantum capacitance of metals doped graphenes and nitrogen/metals co-doped graphenes: designing strategies for supercapacitor electrodes
Nächster Artikel Simulation of grain growth under simultaneous grain boundary migration and grain rotation using multi-order parameter phase-field model

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Metadaten
Titel
Reversible hydrogen storage behaviors of Ti2N MXenes predicted by first-principles calculations
verfasst von
Yameng Li
Yongliang Guo
Wangao Chen
Zhaoyong Jiao
Shuhong Ma
Publikationsdatum
11.09.2018
Verlag
Springer US
Erschienen in
Journal of Materials Science / Ausgabe 1/2019
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-018-2854-7

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