Can Single-Walled Carbon Nanotube Diameter Be Defined by Catalyst Particle Diameter?

Diaz, Mauricio C.; Jiang, Hua; Kauppinen, Esko; Sharma, Renu; Balbuena, Perla B.

doi:10.1021/acs.jpcc.9b07724

Title: Can Single-Walled Carbon Nanotube Diameter Be Defined by Catalyst Particle Diameter?

Journal Article · Mon Nov 25 00:00:00 EST 2019 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.9b07724· OSTI ID:1803740

Diaz, Mauricio C. ^[1]; Jiang, Hua ^[2]; Kauppinen, Esko ^[2]; Sharma, Renu ^[3];

^[1]

Texas A & M Univ., College Station, TX (United States)
Aalto Univ. (Finland)
National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States). Center for Nanoscale Science and Technology

The need of designing and controlling single-walled carbon nanotube (SWCNT) properties is a challenge in a growing nanomaterials-related industry. Recently, great progress has been made experimentally to selectively control SWCNT diameter and chirality. However, there is not yet a complete understanding of the synthesis process, and there is a lack of mathematical models that explain nucleation and diameter selectivity of stable carbon allotropes. Here, in situ analysis of chemical vapor deposition SWCNT synthesis confirms that the nanoparticle-to-nanotube diameter ratio varies with the catalyst particle size. It is found that the tube diameter is larger than that of the particle below a specific size (dc ≈ 2 nm) and above this value is smaller than particle diameters. Additionally, to explain these observations, we develop a statistical mechanics based model that correlates possible energy states of a nascent tube with the catalyst particle size. This model incorporates the equilibrium distance between the nucleating SWCNT layer and the metal catalyst (e.g., Fe, Co, and Ni) evaluated with density functional theory (DFT) calculations. The theoretical analysis explains and predicts the observed correlation between tube and solid particle diameters during growth of supported SWCNTs. This work also brings together previous observations related to the stability condition for SWCNT nucleation. Tests of the model against various published data sets and our own experimental results show good agreement, making it a promising tool for evaluating SWCNT synthesis processes.

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Research Organization:: Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019379

OSTI ID:: 1803740

Journal Information:: Journal of Physical Chemistry. C, Vol. 123, Issue 50; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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