- Title
- Why Carbon Nanotubes Grow
- Creator
- Ding, Li Ping; McLean, Ben; Xu, Ziwei; Kong, Xiao; Hedman, Daniel; Qiu, Lu; Page, Alister J.; Ding, Feng
- Relation
- Journal of the American Chemical Society Vol. 144, Issue 12, p. 5606-5613
- Publisher Link
- http://dx.doi.org/10.1021/jacs.2c00879
- Publisher
- American Chemical Society
- Resource Type
- journal article
- Date
- 2022
- Description
- Despite three decades of intense research efforts, the most fundamental question "why do carbon nanotubes grow?" remains unanswered. In fact, carbon nanotubes (CNTs) should not grow since the encapsulation of a catalyst with graphitic carbon is energetically more favorable than CNT growth in every aspect. Here, we answer this question using a theoretical model based on extensive first-principles and molecular dynamics calculations. We reveal a historically overlooked yet fundamental aspect of the CNT-catalyst interface, viz., that the interfacial energy of the CNT-catalyst edge is contact angle-dependent. The contact angle increases via graphitic cap lift-off, drastically decreasing the interfacial formation energy by up to 6-9 eV/nm, overcoming van der Waals cap-catalyst adhesion, and driving CNT growth. Mapping this remarkable and simple interplay allows us to understand, for the first time, why CNTs grow.
- Subject
- calculations; catalysts; contact angle; molecular dynamics; Van der Waals forces
- Identifier
- http://hdl.handle.net/1959.13/1485914
- Identifier
- uon:51718
- Identifier
- ISSN:0002-7863
- Language
- eng
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