A theoretical mechanistic study for C H and C C bond activations of cyclohexane catalyzed by NiAl + in the gas phase

Yuan, Yong-Ning; Wang, Guangying; Zhang, Xiaoxia; Nie, Yuxiu; Geng, Zhi‐Yuan

doi:10.1016/j.comptc.2018.02.015

Cited by 4 publications

(1 citation statement)

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“…[27] Small molecules like H 2 , CH 4 , CO 2 etc have all been activated using a variety of homonuclear and heteronuclear dimers. [28][29][30][31] A comparative study has been performed by Lang et al on free Au and Pd dimer cations for methane activation and catalytic ethylene formation. [32] Methane activation mechanism was studied by Meng et al [33] with Pd 2 dimer in an unsupported format indicating its catalytic efficacy towards methane conversion.…”

Section: Introductionmentioning

confidence: 99%

Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

Dutta,

Biswakarma,

Dowerah

et al. 2023

ChemistrySelect

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The partial oxidation of methane to methanol using cationic Pd2 dimers is investigated by employing density functional theory (DFT) method. We used B3PW91 functional for geometry optimization, and frequency calculations of all species involved in [Pd2]++O2+2CH4 reaction. Furthermore, a density‐fitting triple zeta valence with single‐polarization (def2TZVP) is used in the calculation to determine the atomic orbitals of the atoms. We oxidized Pd2+ to [Pd2O2]+ using O2 and performed possible partial oxidation of methane to methanol on [Pd2O2]+ and [Pd2O]+ and explored various intermediates and transition states on the potential energy surface (PES) diagram. From Potential Energy Surface (PES) analysis, it is found that the [Pd2O2]+ in doublet spin state multiplicity (SM=2) following radical mechanism is the more preferred pathway for methane to methanol conversion.

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Section: Introductionmentioning

confidence: 99%

Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

Dutta,

Biswakarma,

Dowerah

et al. 2023

ChemistrySelect

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First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni₃Al/Ni Interface

Du,

Li,

et al. 2024

Surface & Interface Analysis

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The occurrence of hydrogen embrittlement often leads to significant fracturing in materials. Thus, a comprehensive understanding of the interactions of hydrogen and its effects on material properties is essential. In this study, first‐principle calculations based on density functional theory are conducted to investigate the adsorption and diffusion characteristics of hydrogen at the Ni/Ni3Al(γ/γ') interface of a Ni‐based single‐crystal superalloy. The results show that hydrogen can stably adsorb onto the γ/γ′ interface, nearby octahedral interstitial sites, and tetrahedral interstitial sites in the γ‐phase. Analysis of the density of states and charge density confirms that the hydrogen atoms formed covalent bonds and ionic bonds with nearby Al atoms. A transition state structure search based on linear synchronous transit (LST) and quadratic synchronous transit (QST) models is utilized to calculate the diffusion paths and energy barriers of the hydrogen atoms between the stable adsorption sites near the interface. In addition, the permeation characteristics of hydrogen atoms at the interface are analyzed. Furthermore, it is confirmed that hydrogen atoms entering the matrix from the interface preferentially occupy the positions of the regular octahedral interstitial sites, diffuse towards adjacent regular 6Ni octahedral interstitial sites through the inclined octahedral interstitial sites between the atomic layers, and converge at the interface.

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Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

Zhang

Nie

Yuan

et al. 2020

Computational and Theoretical Chemistry

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A theoretical mechanistic study for C H and C C bond activations of cyclohexane catalyzed by NiAl + in the gas phase

Cited by 4 publications

References 43 publications

Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni₃Al/Ni Interface

Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

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A theoretical mechanistic study for C H and C C bond activations of cyclohexane catalyzed by NiAl + in the gas phase

Cited by 4 publications

References 43 publications

Partial Oxidation of Methane to Methanol by Using Molecular O2 on Pd2+ Catalyst: An Insight from Theory

Partial Oxidation of Methane to Methanol by Using Molecular O2 on Pd2+ Catalyst: An Insight from Theory

First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni3Al/Ni Interface

Density functional theory investigation on the mechanism of dehydrogenation of cyclohexane catalyzed by heteronuclear NiTi+

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Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

Partial Oxidation of Methane to Methanol by Using Molecular O₂ on Pd₂⁺ Catalyst: An Insight from Theory

First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni₃Al/Ni Interface