A theoretical study of carbon dioxide adsorption and activation on metal-doped (Fe, Co, Ni) carbon nanotube

被引：27

作者：

Thi Thu Ha Nguyen ^{[1
]}

Van Khu Le ^{[1
]}

Cam Le Minh ^{[1
]}

Ngoc Ha Nguyen ^{[1
]}

机构：

[1] Hanoi Natl Univ Educ, Fac Chem, 136 XuanThuy Str, Hanoi, Vietnam

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1100卷

关键词：

Adsorption; Activation; Carbon dioxide; CNT; DFT; CI-NEB; HYDROGEN STORAGE; TRANSITION-METAL; CATALYST;

D O I：

10.1016/j.comptc.2016.12.006

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：

The adsorption of carbon dioxide (CO2) on the catalytic systems comprising a transition metal (Fe, Co, Ni) on a single walled carbon nanotube (CNT) has been investigated using a combination of density functional theory (DFT) and a climbing image nudged elastic band (CI-NEB) method. The obtained results indicate that CO2 can be easily adsorbed by Me-n-CNT (Me = Fe, Co, Ni; n =1, 2), and the adsorption process of carbon dioxide does not involve a transition state. The results have also shown that the catalytic systems containing Ni are more effective at adsorbing CO2 as compare to the systems comprising Fe and Co. Over the studied catalytic samples, the differences in activation of CO2 by different metal active sites resulted in the formation of a number of products in CO2 hydrogenation. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：46 / 51

页数：6

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