Ti-decorated C120 nanotorus: A new molecular structure for hydrogen storage

López-Chávez, Ernesto; Peña-Castañeda, Yesica A.; Garcia-Quiroz, Alberto; Castillo-Alvarado, Fray de Landa; Díaz-Góngora, J.A.I.; Jiménez-González, Leticia

doi:10.1016/j.ijhydene.2017.08.095

Cited by 14 publications

(3 citation statements)

References 24 publications

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“…DMol 3 is the fastest quantum mechanical calculation method for molecular density functional theory (DFT) due to its unique advantages in handling electrostatics 30 . The DFT calculation under the Materials Studio Dmol3 library have been used to investigate the structure, thermodynamics and chemical properties of the C-120-nanostructure modified with Ti atoms 31 . Verissimo et al .…”

Section: Introductionmentioning

confidence: 99%

Systematic discovery about NIR spectral assignment from chemical structural property to natural chemical compounds

Peng

Pei

et al. 2019

Sci Rep

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Spectra-structure interrelationship is still the weakness of NIR spectral assignment. In this paper, a comprehensive investigation from chemical structural property to natural chemical compounds was carried out for NIR spectral assignment. Surprisingly, we discovered that NIR absorption frequency of the skeleton structure with sp 2 hybridization is higher than one with sp 3 hybridization. Specifically, substituent was another vital factor to be explored, the first theory discovery demonstrated that the absorption intensity of methyl substituted benzene at 2330 nm has a linear relationship with the number of substituted methyl C-H. The greater the number of electrons given to the substituents, the larger the displacement distance of absorption bands is. In addition, the steric hindrance caused by the substituent could regularly reduce the intensity of NIR absorption bands. Furthermore, the characteristic bands and group attribution of 29 natural chemical compounds from 4 types have been systematic assigned. These meaningful discoveries provide guidance for NIR spectral assignment from chemical structural property to natural chemical compounds.

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Section: Introductionmentioning

confidence: 99%

Systematic discovery about NIR spectral assignment from chemical structural property to natural chemical compounds

Peng

Pei

et al. 2019

Sci Rep

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“…To date, numerous carbon structures (e.g., graphene, graphite, graphene, nanotube, nanocone, fullerene, nanotorus) have been explored for hydrogen storage at the DFT level, and promising results have been achieved [ 34 , 35 , 36 , 37 , 38 , 39 , 40 , 41 ]. These structures are shown in Figure 1 .…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

Cruz-Martínez,

García-Hilerio,

Montejo-Alvaro

et al. 2024

Molecules

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Various technologies have been developed for the safe and efficient storage of hydrogen. Hydrogen storage in its solid form is an attractive option to overcome challenges such as storage and cost. Specifically, hydrogen storage in carbon-based structures is a good solution. To date, numerous theoretical studies have explored hydrogen storage in different carbon structures. Consequently, in this review, density functional theory (DFT) studies on hydrogen storage in graphene-based structures are examined in detail. Different modifications of graphene structures to improve their hydrogen storage properties are comprehensively reviewed. To date, various modified graphene structures, such as decorated graphene, doped graphene, graphene with vacancies, graphene with vacancies-doping, as well as decorated-doped graphene, have been explored to modify the reactivity of pristine graphene. Most of these modified graphene structures are good candidates for hydrogen storage. The DFT-based theoretical studies analyzed in this review should motivate experimental groups to experimentally validate the theoretical predictions as many modified graphene systems are shown to be good candidates for hydrogen storage.

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“…Calculations of the electronic and magnetic properties of C 120 tori using density functional theory show that the composite structure containing C 120 -Fe 10 iron has a magnetic moment the same as that of iron in the crystalline phase [41]. In theoretical studies [42,43], C 120 + nTi and Be:C 120 structures were investigated using density functional theory calculations as hydrogen-absorbing materials [42,43]. Calculations show that the simulated nanosystems have high structural and chemical stability.…”

Section: Introductionmentioning

confidence: 99%

Numerical Analysis of the Influence of a Magnetic Field on the Group Dynamics of Iron-Doped Carbon Nanotori

Borodin,

Bubenchikov,

Bubenchikov

et al. 2024

Magnetochemistry

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Columnar phases consisting of a group of carbon toroidal molecules (C120, C192, C252, C288) are studied numerically. Each nanotorus was previously doped with an iron atom. This made it possible to use an external magnetic field as a tool for influencing both an individual molecule and a linear fragment of the columnar phase. A high-precision scheme for calculating the dynamics of large molecules with a rigid frame structure is proposed to solve the problem. The group dynamics of nanotori clusters under the influence of an external magnetic field has been studied using classical molecular dynamics methods. The influence of the molecular cluster size, temperature, magnetic moment of the molecule, and magnetic field direction on the collective behavior of iron-doped toroidal molecules with different contents of carbon atoms is analyzed. Molecular dynamics calculations showed that systems of nanotori doped with a single iron atom retain a columnar structure both in the absence and in the presence of an external magnetic field. The columnar fragment behaves as a stable linear association of molecules even at sufficiently high values of magnetic induction, performing a coordinated collective orbital rotation around a common center of mass on a nanosecond time scale.

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Ti-decorated C120 nanotorus: A new molecular structure for hydrogen storage

Cited by 14 publications

References 24 publications

Systematic discovery about NIR spectral assignment from chemical structural property to natural chemical compounds

Systematic discovery about NIR spectral assignment from chemical structural property to natural chemical compounds

Density Functional Theory-Based Approaches to Improving Hydrogen Storage in Graphene-Based Materials

Numerical Analysis of the Influence of a Magnetic Field on the Group Dynamics of Iron-Doped Carbon Nanotori

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