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Updated: Sep 20, 2025

Preparation of Large-area Vertical 2D Crystal Hetero-structures Through the Sulfurization of Transition Metal Films for Device Fabrication
Published on: November 28, 2017
The promoter role of sulfur in carbon nanotube growth
Balázs Orbán1, Tibor Höltzl1,2,3
1Budapest University of Technology and Economics, Department of Inorganic and Analytical Chemistry, Műegyetem rkp. 3, H-1111, Budapest, Hungary.
Abstract:
We investigate the effect of sulfur on the interaction of iron catalyst nanoparticles and carbon nanotubes (CNTs), typically present in a floating catalyst chemical vapor deposition (FCCVD) process. As a reference, the interaction of graphene with the Fe fcc(111) surface is used. In both systems we performed a systematic density functional theory (DFT) study on the interaction with different sulfur contents. We found that the presence of sulfur changes the nature and strength of interaction between graphene and the iron surface from strong chemisorption to weak physisorption. Furthermore, sulfur significantly reduces the CNT-iron binding, indicating a beneficial effect on the CNT growth and its promoter role. We believe that these results induce further experimental studies and optimization of the CNT synthesis process.
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