Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular dynamics simulation

Oguri, Tomei; Shimamura, Kohei; Shibuta, Yasushi; Shimojo, Fuyuki; Yamaguchi, Shu

doi:10.1016/j.cplett.2014.02.002

Cited by 28 publications

(32 citation statements)

References 49 publications

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“…The inhibition of the dehydrogenation has been found in the case of ethanol molecules with the Ni cluster [30,31]. By removing the hydrogen atoms on the Ni cluster in the middle of the simulation, it has been confirmed that the adsorption and dehydrogenation of the ethanol molecules reoccurred.…”

Section: Introductionmentioning

confidence: 67%

Reaction of ethylene molecules with a nickel cluster: <i>ab initio</i> molecular dynamics study

Shimamura

Arifin

Oguri

et al. 2015

Trans. Mat. Res. Soc. Japan

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The reaction of ethylene molecules with a Ni cluster was investigated by ab initio molecular simulations. We found that hydrogen atoms on the Ni cluster hamper dehydrogenation of ethylene molecules, which implies that carbon atoms are not supplied into the Ni cluster when the number of the hydrogen atoms is saturated. However, the hydrogen atoms were removed from the cluster by producing hydrogen molecules and carbon atoms are continuously supplied. This fact suggests that the production of the hydrogen molecules determines the rate of supplying carbon atoms. We investigated activation energies to form the hydrogen molecules on the Ni cluster, and discussed the mechanism of efficient removal of the hydrogen atoms.

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Section: Introductionmentioning

confidence: 67%

Reaction of ethylene molecules with a nickel cluster: <i>ab initio</i> molecular dynamics study

Shimamura

Arifin

Oguri

et al. 2015

Trans. Mat. Res. Soc. Japan

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“…The simulation methodology basically follows our previous studies [29][30][31][32][33][34]. The projector augmented wave (PAW) method [38,39] is employed for the calculation of the electronic states, which is an all-electron electronic structure calculation method within the frozen-core approximation.…”

Section: Simulation Methodologymentioning

confidence: 99%

“…Up to now, we have revealed the bond dissociation mechanism of ethane [29] and ethylene [30] on a nickel (1 1 1) surface, that of ethanol [31,32] and ethylene [33] on a nickel cluster, and that of methane and derivative fragment molecules on a copper (1 1 1) surface [34]. One of the advantages of the ab initio MD simulation compared to the classical one is the extensibility of elements applicable in the simulation.…”

Section: Introductionmentioning

confidence: 97%

“…On the other hand, we have closely discussed the dissociation of carbon source molecules on various catalytic metals based on the ab initio MD simulation [29][30][31][32][33], which takes into account both the chemical reaction with the accuracy of the ab initio calculation and the dynamics of atoms simultaneously, in order to discuss the initial stage of the CNT growth. Up to now, we have revealed the bond dissociation mechanism of ethane [29] and ethylene [30] on a nickel (1 1 1) surface, that of ethanol [31,32] and ethylene [33] on a nickel cluster, and that of methane and derivative fragment molecules on a copper (1 1 1) surface [34].…”

Section: Introductionmentioning

confidence: 99%

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Ab initio molecular dynamics simulation of ethanol decomposition on platinum cluster at initial stage of carbon nanotube growth

Shibuta

Shimamura

Arifin

et al. 2015

Chemical Physics Letters

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“…[45][46][47] CVD synthesis method of graphene is advantageous in several aspects with its capability for large-area, high-quality synthesis as well as layer controllability compared with other methods. [48][49][50][51][52][53] In the CVD method, at high temperature, hydrocarbon gases are decomposed, leading to the creation of carbon atoms on the metal surface. Another important advantage of the CVD method is its ability to dissolve metal to transfer the graphene to another substrate.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of in situ N‐, S‐, and B‐doped few‐layer graphene by chemical vapor deposition technique and their superior glucose electrooxidation activity

2019

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Summary At present, N‐, S‐, and B‐doped grapheme‐modified indium tin oxide (ITO) electrodes are produced and doping method effect on the glucose electrooxidation is investigated. Firstly, few‐layer graphene is produced by chemical vapor deposition (CVD) method. Then, N, S, and B doping is carried out after graphene produced by CVD to prepare N‐doped, B‐doped, and S‐doped few‐layer graphene. N, S, and B doping is carried out by two different ways as (a) doping after synthesis of few‐layer graphene and (b) in situ doping during few‐layer graphene production. These materials are characterized by X‐ray diffraction, scanning electron microscopy‐energy (SEM), Raman spectroscopy, and X‐ray photoelectron spectroscopy (XPS). One could note that graphene and nitrogen networks are clearly visible from SEM images. Raman spectra show that B, N, and S are doped on few‐layer graphene/ITO successfully. XPS results of graphene, N‐doped graphene, and in situ N‐doped graphene reveal that graphene and nitrogen atoms used in the preparation of the electrodes obtain mainly in their elemental state. Then, these N‐, S‐, B‐doped and in situ N‐, S‐, B‐doped few‐layer graphene materials are coated onto indium tin oxide (ITO) to obtain N‐, S‐, B‐doped and in situ N‐, S‐, B‐doped ITO electrodes for glucose (C6H12O6) electrooxidation. C6H12O6 electrooxidation measurements are investigated with cyclic voltammetry, chronoamperometry, and electrochemical impedance spectroscopy measurements. As a result, in situ N‐doped few‐layer graphene/ITO electrode displays the best C6H12O6 electrooxidation activity with 9.12 mA.cm−2 current density compared with other N‐, S‐, B‐doped graphene and in situ doped S and B grapheme‐modified ITO electrodes. Furthermore, this current density value for in situ N‐doped few‐layer graphene/ITO is highly above the values reported in the literature. In situ N‐doped few‐layer graphene/ITO electrode is a promising electrode for C6H12O6 electrooxidation because it exhibits the best electrocatalytic activity, stability, and resistance compared with other electrodes.

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Bond dissociation mechanism of ethanol during carbon nanotube synthesis via alcohol catalytic CVD technique: Ab initio molecular dynamics simulation

Cited by 28 publications

References 49 publications

Reaction of ethylene molecules with a nickel cluster: <i>ab initio</i> molecular dynamics study

Reaction of ethylene molecules with a nickel cluster: <i>ab initio</i> molecular dynamics study

Ab initio molecular dynamics simulation of ethanol decomposition on platinum cluster at initial stage of carbon nanotube growth

Synthesis of in situ N‐, S‐, and B‐doped few‐layer graphene by chemical vapor deposition technique and their superior glucose electrooxidation activity

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