DFT study of arsine (AsH3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes

被引：17

作者：

Arasteh, Javad ^{[1
]}

Naseh, Mohamad ^{[1
]}

机构：

[1] Islamic Azad Univ, Dezful Branch, Dept Chem, Dezful, Iran

来源：

STRUCTURAL CHEMISTRY | 2019年 / 30卷 / 01期

关键词：

SWCNT; Adsorption; Stone-Wales defect; Doping; HOMO-LUMO gap; EFFECTIVE CORE POTENTIALS; AB-INITIO; MOLECULAR CALCULATIONS; FORMALDEHYDE MOLECULE; ROOM-TEMPERATURE; GRAPHENE; SENSORS; PD; SOLVENT; VACANCY;

D O I：

10.1007/s11224-018-1180-7

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

To find the possible way of adsorption and detecting the toxic gas of AsH3, we have studied the interactions between AsH3 molecule and modified (5,5) single-walled carbon nanotubes by using the method of density functional theory (DFT). The interaction distances, adsorption energies, and geometry and electronic changes of structures were investigated to explore the sensitivity of variety of models of single-walled carbon nanotubes (SWCNTs) with Fe doping, Stone-Wales defects, and a combination of them toward AsH3 molecule. From calculated results, it was found that AsH3 molecule was more likely to be absorbed on Fe-doped CNTs with relatively higher adsorption energy and higher charge transfer and shorter interaction distance compared with that on the pristine and defected SWCNTs.

引用

页码：97 / 105

页数：9

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