A two-stage mechanism of bimetallic catalyzed growth of single-walled carbon nanotubes

被引：119

作者：

Deng, WQ ^{[1
]}

Xu, X ^{[1
]}

Goddard, WA ^{[1
]}

机构：

[1] CALTECH, Div Chem & Chem Engn, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA

来源：

NANO LETTERS | 2004年 / 4卷 / 12期

关键词：

D O I：

10.1021/nl048663s

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Using quantum mechanics we examined critical steps in the growth of single-walled carbon nanotubes (SWCN) for Ni, Co, Pt, Cu, Cr, Fe, Mo, Rh, Pd, and their combinations. This suggests a two-stage mechanism consisting of nucleation of nanotube growth (determining the number of SWCN) and growth with defect repair (determining the length of SWCN) and suggests simple computational tests for efficacy. This leads to efficacies in the order Ni+Co > Ni+Pt > Ni > Ni+Cu, consistent with experiment. These results suggest that Mo+Ni would be a better bimetallic catalyst than the best current catalyst, Ni+Co.

引用

页码：2331 / 2335

页数：5

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