Theoretical Studies on Ethanol Dissociation on Iron Nanoparticles in the Early Stage of SWCNT Growth

Ying Wang; Menggai Jiao; Zhijian Wu; Stephan Irle

doi:10.1021/acs.jpcc.6b12207

Theoretical Studies on Ethanol Dissociation on Iron Nanoparticles in the Early Stage of SWCNT Growth

Ying Wang, Menggai Jiao, Zhijian Wu, Stephan Irle

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16 Scopus citations

Abstract

The ethanol dissociation process on an iron cluster was estimated by nonequilibrium quantum chemical molecular dynamics simulations and static potential energy surface calculations based on the density-functional tight-binding potential. The competition among reaction pathways related to C-H, O-H, C-C, C-O cleavage, and H₂ formation were studied. The schematic of ethanol as a carbon source to grow single-walled carbon nanotubes on iron clusters was also predicted. The simulations highlighted the C-O and O-H bond cleavage were more favorable on iron cluster than the other pathways due to the lower barrier and higher exothermicity and C₂H_x (x = 4-6) were the major intermediates. The ethanol dissociation pathway on iron catalysts promised the two carbon atoms in ethanol were nearly equivalent and had similar contribution for the further single-walled carbon nanotube growth, consistent with the observation in previous experimental work.

Original language	English
Pages (from-to)	2276-2284
Number of pages	9
Journal	Journal of Physical Chemistry C
Volume	121
Issue number	4
DOIs	https://doi.org/10.1021/acs.jpcc.6b12207
State	Published - Feb 2 2017
Externally published	Yes

Funding

This work is supported by the National Natural Science Foundation of China (21503210, 21521092, 21673220), Jilin Province Natural Science Foundation (20150101012JC), and Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase). Part of the computational time is supported by the Performance Computing Center of Jilin University and Changchun Normal University.

Funders	Funder number
Performance Computing Center of Jilin University
Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
Natural Science Foundation of Jilin Province	20150101012JC
National Natural Science Foundation of China	21521092, 21503210, 21673220
Changchun Normal University

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10.1021/acs.jpcc.6b12207

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title = "Theoretical Studies on Ethanol Dissociation on Iron Nanoparticles in the Early Stage of SWCNT Growth",

abstract = "The ethanol dissociation process on an iron cluster was estimated by nonequilibrium quantum chemical molecular dynamics simulations and static potential energy surface calculations based on the density-functional tight-binding potential. The competition among reaction pathways related to C-H, O-H, C-C, C-O cleavage, and H2 formation were studied. The schematic of ethanol as a carbon source to grow single-walled carbon nanotubes on iron clusters was also predicted. The simulations highlighted the C-O and O-H bond cleavage were more favorable on iron cluster than the other pathways due to the lower barrier and higher exothermicity and C2Hx (x = 4-6) were the major intermediates. The ethanol dissociation pathway on iron catalysts promised the two carbon atoms in ethanol were nearly equivalent and had similar contribution for the further single-walled carbon nanotube growth, consistent with the observation in previous experimental work.",

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AU - Jiao, Menggai

AU - Wu, Zhijian

AU - Irle, Stephan

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AB - The ethanol dissociation process on an iron cluster was estimated by nonequilibrium quantum chemical molecular dynamics simulations and static potential energy surface calculations based on the density-functional tight-binding potential. The competition among reaction pathways related to C-H, O-H, C-C, C-O cleavage, and H2 formation were studied. The schematic of ethanol as a carbon source to grow single-walled carbon nanotubes on iron clusters was also predicted. The simulations highlighted the C-O and O-H bond cleavage were more favorable on iron cluster than the other pathways due to the lower barrier and higher exothermicity and C2Hx (x = 4-6) were the major intermediates. The ethanol dissociation pathway on iron catalysts promised the two carbon atoms in ethanol were nearly equivalent and had similar contribution for the further single-walled carbon nanotube growth, consistent with the observation in previous experimental work.

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Theoretical Studies on Ethanol Dissociation on Iron Nanoparticles in the Early Stage of SWCNT Growth

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