Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) – First principles study

Lavanya, R.; Surya, V. J.; Lakshmi, I.; Iyakutti, K.; Vasu, V.; Mizuseki, Hiroshi

doi:10.1016/j.ijhydene.2014.01.048

Cited by 30 publications

(9 citation statements)

References 28 publications

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“…The binding energy of g-CS on the surface of TiO 2-X is calculated by subtracting the energies of the bare slab and the free molecule from the total energy of the slab plus the adsorbed molecule as shown in equation: BE=E (ads/slab) -E slab -E molecule , where E (ads/slab) , E slab and E molecule are the total energy of the relaxed g-CS@TiO 2-X , the TiO 2-X and the bare g-CS layer, respectively. 42,43 All these models are calculated under the same calculation condition to ensure the consistency of our calculation. The binding energy of g-CS@TiO 2-X is calculated to be -12.2 eV, according to the above-mentioned equation, which indicated that charge interaction may occur in the g-CS@TiO 2-X interface.…”

Section: Dft Calculation Resultsmentioning

confidence: 99%

Gentle way to build reduced titanium dioxide nanodots integrated with graphite-like carbon spheres: From DFT calculation to experimental measurement

Jiang

Wan

Wei

et al. 2017

Applied Catalysis B: Environmental

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Extending the ultraviolet response of anatase TiO 2 into visible light range and effectively decreasing the recombination rate of photo-generated carriers are vital to promote the practical applications in the fields of hydrogen generation and water pollutant treatment of TiO 2-based photocatalysts. Here we present a mild way to build composite of partial reduced TiO 2 nanodots coated graphite-like carbon spheres (g-CS@TiO 2-X) via a green solvothermal approach with relative low temperature. The chemical structure and electronic property of 3D g-CS@TiO 2-X composites have been investigated by DFT. Our DFT calculation results indicates that some mid-levels are formed between the CB and VB of TiO 2-X , which is beneficial to its visible absorption ability. The calculation results also show that bridge of Ti-O-C formed between g-CS and TiO 2-X may let the composite possesses superior charge separation property. The experimental results demonstrate that the obtained 3D g-CS@TiO 2-X can serve as an effective visible-light-driven photocatalyst for hydrogen production and organic pollutants degradation. The good visible light absorption introduced by Ti 3+ and 3D g-CS, the well-known electron transfer capability of g-CS, the matched electron structures of TiO 2-X and g-CS, and perfect interface between TiO 2-X and g-CS (Ti-O-C bridge), efficiently boost visible light photocatalytic performance via one-level electron transfer process.

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Section: Dft Calculation Resultsmentioning

confidence: 99%

Gentle way to build reduced titanium dioxide nanodots integrated with graphite-like carbon spheres: From DFT calculation to experimental measurement

Jiang

Wan

Wei

et al. 2017

Applied Catalysis B: Environmental

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“…Interactions of Li atoms with CNTs were computed from DFT calculations as implemented in Vienna ab initio Simulation Package (VASP) [31]. The exchange-correlation potential was described by the Perdew-Wang version of the gradient generalized approximation.…”

Section: Simulation Methodsmentioning

confidence: 99%

Insights into the ultrahigh gas separation efficiency of Lithium doped carbon nanotube membrane using carrier-facilitated transport mechanism

Zhou

Xie

Ban

2015

Journal of Membrane Science

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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%

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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Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) – First principles study

Cited by 30 publications

References 28 publications

Gentle way to build reduced titanium dioxide nanodots integrated with graphite-like carbon spheres: From DFT calculation to experimental measurement

Gentle way to build reduced titanium dioxide nanodots integrated with graphite-like carbon spheres: From DFT calculation to experimental measurement

Insights into the ultrahigh gas separation efficiency of Lithium doped carbon nanotube membrane using carrier-facilitated transport mechanism

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

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