Chemical reactivity of metcar Ti8C12, nanocrystal Ti14C13 and a bulk TiC(001) surface:: A density functional study

被引：52

作者：

Liu, P ^{[1
]}

Rodriguez, JA ^{[1
]}

Hou, H ^{[1
]}

Muckerman, JT ^{[1
]}

机构：

[1] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 118卷 / 17期

关键词：

D O I：

10.1063/1.1570397

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：

Density functional calculations show that the "magic" structures of titanium carbide nanoparticles display an unexpected high reactivity toward CO, NH3, and H2O when compared to the bulk TiC(001) surface. In spite of the large C/Ti ratio in Ti8C12, our results show that the bulk surface is much more tightly bonded than the nanocluster, and thus the nanocluster has a much higher chemical activity. (C) 2003 American Institute of Physics.

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页码：7737 / 7740

页数：4

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