A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Gtari, Wiem Felah; Tangour, Bahoueddine

doi:10.1002/qua.24474

Cited by 19 publications

(3 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…33 and STO-3G basis set. STO-3G basis set 34 is a minimal basis set, but in term of calculating energy, it gives trusted results 21,23 without consuming a long calculation time. Carbon nanotubes were produced involving three unit cells with TubeGen 3.4 program.…”

Section: Methodsmentioning

confidence: 99%

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Gtari¹,

Tangour²

2018

ACSi

Self Cite

View full text Add to dashboard Cite

The present work applies the density functional theory (DFT) to study the interactions between armchair (n,n) single walled carbon nanotubes (SWCNTs) and hydrogen halides confined along the nanotube axis and perpendicular to it. Calculations are performed using the CAM-B3LYP functional. According to the hydrogen halides orientation and the internal diameter of CNTs hollow space, HF, HCl, HBr and HI behave differently. The nanoconfinement alters the charge distribution and the dipolar moment. The encapsulated hydrogen fluoride (HF) molecule is stable along and perpendicular to the nanotubes (5,5) and (6,6) axis. The hydrogen chloride (HCl), hydrogen bromide (HBr) and hydrogen iodide (HI) form stable systems inside the nanotube (6,6) only at the perpendicular orientation. In addition, other phenomena are observed such as leaving the nanotube or decreasing the bond length of the molecule and even the creation of covalent bind between the guest molecule and the host nanotube.

show abstract

Section: Methodsmentioning

confidence: 99%

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Gtari¹,

Tangour²

2018

ACSi

Self Cite

View full text Add to dashboard Cite

show abstract

“…Physical proprieties of atoms and molecules such as the energy spectrum, polarizability and ionization potential may change for spatially confined systems [1][2][3][4][5]. This kind of study has received attention from the scientific community, being used, for example, to mimic the high-pressure effects [3], in the study of carbon nanotube [6] and in the study of zeolite [7]. Particularly, the specific heat of confined solids can be computed by using the confined quantum harmonic oscillator in a crystalline network [8].…”

Section: Introductionmentioning

confidence: 99%

Effects of quantum confinement on thermodynamic properties

et al. 2021

View full text Add to dashboard Cite

Confined quantum systems can present anomalous behaviour. In particular, thermodynamic properties such as specific heat can show special features when the system is subject to spatial confinement described, for instance, by a harmonic potential. The energy eigenvalues of this confined system can be obtained from a variational approach by using, as trial functions, the solution of a particle in a box multiplied by a gaussian. For a strong confinement regime, the energy eigenvalues converge to the same values of the particle in the box and, for a weak confinement regime, the energy eigenvalues converge to the free harmonic oscillator. This behaviour reflects in the thermodynamics properties. In the curves of specific heat as a function of temperature, for instance, it is possible to identify two regions, one when the contribution of the harmonic oscillator is dominant and the other one where the contribution of the particle in a box becomes more relevant. These results indicate a phase transition of second-order close to the Einstein temperature.

show abstract

“…From this point of view, it is worth studying SWCNTs, hollow nanocontainers, to ascertain whether it is possible to use them efficiently for hydrogen storage. Although some papers study hydrogen adsorption onto outer walls of SWCNTs [21], lead(II)-and aluminium-based metal-organic framework [22,23], and boron nitride nanotubes [24], there is only one paper, to the best of our knowledge, which studies hydrogen confined into carbon nanotubes with very small diameters [25]. us, there exists a demand to study interactions of hydrogen molecules and interior surfaces of SWCNTs of various diameters.…”

Section: Introductionmentioning

confidence: 99%

DFT Calculations of Hydrogen Adsorption inside Single‐Walled Carbon Nanotubes

Петрушенко

2018

Advances in Materials Science and Engineering

View full text Add to dashboard Cite

DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and single-walled carbon nanotubes (SWCNTs) of various diameters. Understanding these interactions is crucial for the development of systems for hydrogen storage and delivery. The barrier and barrier-free introduction of a hydrogen molecule into SWCNTs is observed. It has been found that hydrogen molecules bind differently onto SWCNTs, depending on their diameters and the orientation of an H2 molecule inside the SWCNT. The binding inside SWCNTs with small diameters ((3,3); (4,4)) is very unfavorable; the opposite situation is in the case of larger ((5,5); (6,6)) SWCNTs. Finally, in the case of ((7,7); (8,8)) SWCNTs, the hydrogen binding energies decrease, and their values approach to those of graphene.

show abstract

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Cited by 19 publications

References 43 publications

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Effects of quantum confinement on thermodynamic properties

DFT Calculations of Hydrogen Adsorption inside Single‐Walled Carbon Nanotubes

Contact Info

Product

Resources

About