The evolution mechanism of an FeMo alloy catalyst for growth of single-walled carbon nanotubes

被引：4

作者：

Chen, Xuan ^{[1
]}

Duan, Haiming ^{[1
,2
]}

Cao, Biaobing ^{[1
]}

Sun, Qihua ^{[1
]}

Yang, Wenhui ^{[1
]}

机构：

[1] Xinjiang Univ, Sch Phys Sci & Technol, Urumqi 830046, Peoples R China

[2] Xinjiang Univ, Xinjiang Key Lab Solid State Phys & Devices, Urumqi 830046, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 41期

基金：

中国国家自然科学基金;

关键词：

TIGHT-BINDING POTENTIALS; TRANSITION-METALS; COHESIVE ENERGY; INITIAL-STAGES; OPTIMIZATION; DYNAMICS;

D O I：

10.1039/d2cp03182e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Adding small fractions of Mo to Fe nanoparticles (NPs) can reduce the melting point of FeMo NPs to lower than that of Fe NPs to prolong the lifetime of the alloy catalyst which in turn promotes the quality of catalytically synthesized single-walled carbon nanotubes (SWCNTs). In this study, we reveal the mechanism of the above-mentioned abnormal melting behavior by employing molecular dynamics simulations. Our results indicate that the bond length between the Fe atoms and the number of bonds between the Mo atoms play an important role in reducing the melting point of the FeMo NPs. This study provides useful insight into the evolution mechanism of the alloy catalyst for the growth of SWCNTs.

引用

页码：25480 / 25486

页数：7

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