Dissociation of methane on the surface of charged defective carbon nanotubes

被引：27
|
作者：
Guo, Z. H. [1 ]
Yan, X. H. [2 ]
Xiao, Y. [2 ]
机构：
[1] Hunan Univ Sci & Technol, Dept Phys, Changsha 411201, Hunan, Peoples R China
[2] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
来源：
PHYSICS LETTERS A | 2010年 / 374卷 / 13-14期
基金：
中国国家自然科学基金;
关键词：
Dissociation; Methane; Carbon nanotube; Doping; SYNCHRONOUS-TRANSIT METHOD; MO/HZSM-5; CATALYSTS; MOLECULES; DEHYDROAROMATIZATION; IDENTIFICATION; CONFINEMENT; STATES;
D O I：
10.1016/j.physleta.2010.01.060
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Based on the framework of density functional theory (CASTEP and DMOL(3) codes), we simulate the dissociation of methane (CH(4)) molecule on the surface of charged defective carbon nanotubes (CNTs). The results display that a charged CNT with carbon (C) and molybdenum (Mo) dopants can effectively dissociate CH(4) molecule, and the adsorption strength of and CH(3) can be controlled by the injected negative charges. Moreover, the barrier between the transition state (TS) and the reactant is 0.1014 eV, and a single imaginary frequency of -0.3 cm(-1) is found for the transition state structure. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：1534 / 1538
页数：5
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