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Project

Computational catalyst screening for chirality-controlled growth of carbon nanotubes

Carbon nanotubes find many application in diverse areas, such as fibers in composite materials, as sensors, actuators, transistor components, etc. The electronic and optical properties of CNTs, however, are strongly dependent on the CNT chirality, i.e., on the exact CNT structure.This chirality is determined during the growth process, and hence it is very important to be able to control the growth process. The first goal of this project is therefore to unravel the CNT growth mechanisms and to understand the influence of the catalyst on the resulting chirality, by means of density functional theory (DFT) calculations.Experiments have shown that bi- and multi-metallic catalysts show great potential for chirality-specific growth. A generic screening procedure, capable to select possible suitable catalyst materials fast and cheap, would be highly beneficial. The development of such a procedure is therefore the second goal of this project.The screening procedure will consist of 1 thermodynamic and 2 kinetic screenings. DFT calculations will be performed for various bimetallic catalysts. CNTs with various charities will be modeled, as well as a number of CNTs with defects.The combination of these screenings will lead to two final goals: a correct reproduction of chirality-controlled growth for a known class of bimetallic catalysts, and the prediction of possible chirality-controlled growth for as yet unknown combinations of catalysts, which can be verified experimentally in collaboration with Tohoku University (Japan).
Date:1 Jan 2016 →  31 Dec 2019
Keywords:CARBON NANOTUBES, CHIRALITY, CATALYSIS, DENSITY FUNCTIONAL THEORY
Disciplines:Classical physics, Condensed matter physics and nanophysics, Elementary particle and high energy physics, Other physical sciences, Inorganic chemistry, Organic chemistry, Physical chemistry, Theoretical and computational chemistry, Other chemical sciences