ArticleJournal of molecular modeling2013
Hydrogen dissociation on diene-functionalized carbon nanotubes.
Article in Journal of molecular modeling, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study.ACS omega · 2023Article
- Dehydrochlorination of PCDDs on SWCN-Supported NiMolecules (Basel, Switzerland) · 2022Article
- Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries.Journal of molecular modeling · 2018Article
- Evaluating Minnesota 2006 density functionals against some challenging problems in DFT.Journal of molecular modeling · 2017Article
- A theoretical study on monoatomic BN nanochains and nanorings.Journal of molecular modeling · 2016Article
- Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets.Journal of molecular modeling · 2015Article
- A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde.Journal of molecular modeling · 2013Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Chemical functionalization of a zigzag carbon nanotube (CNT) with 1, 3-cyclohexadiene (CHD), previously reported by experimentalists, has been investigated in the present study using density functional theory in terms of energetic, geometric, and electronic properties. Then, the thermodynamic and kinetic feasibility of H2 dissociation on the pristine and functionalized CNTs have been compared. The dissociation energy of the H2 molecule on the pristine and functionalized CNT has been calculated to be about -1.00 and -1.55 eV, while the barrier energy is found to be about 3.70 and 3.51 eV, respectively. Therefore, H2 dissociation is thermodynamically more favorable on the CNT-CHD system than on the pristine tube, while the favorability of the dissociation on the pristine tube is higher in term of kinetics.
Identifiers
22872416What OpenQuestion holds
Registered trials
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