Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

Esrafili, Mehdi D.; Nurazar, Roghaye

doi:10.1016/j.commatsci.2014.05.043

Cited by 56 publications

(19 citation statements)

References 39 publications

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“…The M06-2X density functional is known as a reliable method to study non-covalent interactions [35,36], so, we preferred to apply this method for our calculations. The structures of monomers and complexes were optimized at the M06-2X/6-31Gn computational level.…”

Section: Computational Detailsmentioning

confidence: 99%

Sn-embedded graphene: An active catalyst for CO oxidation to CO 2 ?

Esrafili

Saeidi

2015

Physica E: Low-dimensional Systems and Nanostructures

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Section: Computational Detailsmentioning

confidence: 99%

Sn-embedded graphene: An active catalyst for CO oxidation to CO 2 ?

Esrafili

Saeidi

2015

Physica E: Low-dimensional Systems and Nanostructures

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“…Earlier studies have indicated that the M06-2X density functional can provide excellent results for noncovalent interactions, main group thermochemistry, and reaction barriers [48][49][50][51]. Al-or Si-GO were modeled as the substrate to investigate the reduction of N2O molecule.…”

Section: Computational Detailsmentioning

confidence: 99%

Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction

Esrafili

Sharifi

Nematollahi

2016

Applied Surface Science

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“…Hollow low‐dimensional materials, such as carbon fullerenes and carbon nanotubes, have had a profound effect on science and technology. As analogous to carbon fullerenes, BN fullerenes have also received considerable attention as a nanomaterial for various potential applications, such as natural gas purification and metal‐free catalysis . Theoretical studies of BN fullerenes have shown that octahedral BN cage clusters are energetically stable.…”

Section: Introductionmentioning

confidence: 99%

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

Ohta

2016

J Comput Chem

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We simulate the formation of a BN fullerene from an amorphous B cluster at 2000 K by quantum mechanical molecular dynamics based on the density-functional tight-binding method. We run 30 trajectories 200 ps in length, where N atoms are supplied around the target cluster, which is initially an amorphous B36 cluster. Most of the incident N atoms are promptly incorporated into the target cluster to form B-N-B bridges or NB3 pyramidal local substructures. BN fullerene formation is initiated by alternating BN ring condensation. Spontaneous atomic rearrangement and N2 dissociation lead to the construction of an sp(2) single-shelled structure, during which the BN cluster undergoes a transition from a liquid-like to a solid-like state. Continual atomic rearrangement and sporadic N2 dissociation decrease the number of defective rings in the BN cluster and increase the number of six-membered rings, forming a more regular shell structure. The number of four-membered rings tends to remain constant, and contributes to more ordered isolated-tetragon-rule ring placement.

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Potential of C-doped boron nitride fullerene as a catalyst for methanol dehydrogenation

Cited by 56 publications

References 39 publications

Sn-embedded graphene: An active catalyst for CO oxidation to CO 2 ?

Sn-embedded graphene: An active catalyst for CO oxidation to CO 2 ?

Al- or Si-decorated graphene oxide: A favorable metal-free catalyst for the N2O reduction

Possible mechanism of BN fullerene formation from a boron cluster: Density‐functional tight‐binding molecular dynamics simulations

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