Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and Stone-Wales defected single-walled carbon nanotubes

被引：38

作者：

Tabtimsai, Chanukorn ^{[1
]}

Keawwangchai, Somchai ^{[1
]}

Nunthaboot, Nadtanet ^{[1
]}

Ruangpornvisuti, Vithaya ^{[2
,3
]}

Wanno, Banchob ^{[1
]}

机构：

[1] Mahasarakham Univ, Fac Sci, Dept Chem, Supramol Chem Res Unit, Maha Sarakham 44150, Thailand

[2] Chulalongkorn Univ, Fac Sci, Postgrad Educ & Res Chem PERCH Program, Bangkok 10330, Thailand

[3] Chulalongkorn Univ, Fac Sci, Dept Chem, Bangkok 10330, Thailand

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 08期

关键词：

Adsorption; Carbon nanotube; DFT; Fe-doped; Stone-Wales defect; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; STORAGE; REACTIVITY; HARDNESS; METALS; SITES;

D O I：

10.1007/s00894-012-1388-1

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The adsorptions of hydrogen molecule of the Fe -aEuro parts per thousand doped pristine and Stone -aEuro parts per thousand Wales defected armchair (5,5) single -aEuro parts per thousand walled carbon nanotubes (SWCNTs) compared with the pristine SWCNT were investigated by using the density functional theory at the B3LYP/LanL2DZ level. The doping of Fe atom into SWCNTs occurring via an exothermic process was found. The adsorptions of hydrogen molecule on the Fe -aEuro parts per thousand doped structures of either perfect or SW defected SWCNTs are stronger than on their corresponding undoped structures. The structural and electronic properties of the pristine and SW defected SWCNTs, their Fe -aEuro parts per thousand doped structures and their hydrogen molecule adsorptions are reported.

引用

页码：3941 / 3949

页数：9

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