First principles studies on hydrogen storage in single-walled carbon nanotube functionalized with TiO2

Kanmani, M.; Lavanya, R.; Silambarasan, D.; Iyakutti, K.; Vasu, V.; Kawazoe, Yoshiyuki

doi:10.1016/j.ssc.2013.12.017

Cited by 25 publications

(2 citation statements)

References 28 publications

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“…In recent years, few works about hydrides [185][186][187][188][189] or metal oxide [190][191][192][193]-doped CNTs have been reported, and the catalytic mechanism of hydride or metal oxides on the hydrogen storage properties of CNTs is similar to that of metals. The detailed report on the hydrogen storage properties and mechanism of hydride functionalized CNTs was presented in [186].…”

Section: Other Dopingmentioning

confidence: 99%

“…DFT -Ads: 6.6 wt% [190] (10,10) SWCNT-4(TiO 2 + 6H 2 ) DFT -Ads: 3.64 wt% E ad = 0.25eV/H 2 Desorption temperature: 332 K [191] Conflicts of Interest: The authors declare no conflict of interest. The funders had no role in the design of the study; in the collection, analyses, or interpretation of data; in the writing of the manuscript, or in the decision to publish the results.…”

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confidence: 99%

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An Overview of the Recent Progress in Modifications of Carbon Nanotubes for Hydrogen Adsorption

2020

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Many researchers have carried out experimental research and theoretical analysis on hydrogen storage in carbon nanotubes (CNTs), but the results are very inconsistent. The present paper reviewed recent progress in improving the hydrogen storage properties of CNTs by various modifications and analyzed the hydrogen storage mechanism of CNTs. It is certain that the hydrogen storage in CNTs is the result of the combined action of physisorption and chemisorption. However, H2 adsorption on metal-functionalized CNTs still lacks a consistent theory. In the future, the research of CNTs for hydrogen adsorption should be developed in the following three directions: (1) A detailed study of the optimum number of metal atoms without aggregation on CNT should be performed, at the same time suitable preparation methods for realizing controllable doping site and doped configurations should be devised; (2) The material synthesis, purification, and activation methods have to be optimized; (3) Active sites, molecular configurations, effectively accessible surface area, pore size, surface topology, chemical composition of the surface, applied pressure and temperature, defects and dopant, which are some of the important factors that strongly affect the hydrogen adsorption in CNTs, should be better understood.

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