Adsorption and dissociation of O2 on Ni-doped (5,5) SWCNT: A DFT study

被引：16

作者：

Li, Xiaodong ^{[1
]}

Liu, Liangliang ^{[2
]}

Wang, Mingguang ^{[1
]}

Wang, Zhu ^{[1
]}

机构：

[1] Wuhan Univ, Coll Phys & Technol, Lab Nucl Solid Phys, Wuhan 430072, Peoples R China

[2] Henan Univ, Key Lab Special Funct Mat, Minist Educ, Kaifeng 475004, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2016年 / 370卷

基金：

中国国家自然科学基金;

关键词：

Carbon nanotube; Nickel dopant; O-2; adsorption; First-principles; Fuel cells; INITIO MOLECULAR-DYNAMICS; OXYGEN REDUCTION REACTION; TOTAL-ENERGY CALCULATIONS; CARBON NANOTUBE ARRAYS; AB-INITIO; NITROGEN; ELECTROCATALYSTS; TRANSITION; ALGORITHM;

D O I：

10.1016/j.apsusc.2016.02.035

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 effect of nickel doping on the adsorption and dissociation of the O-2 molecule on a (5, 5) single-walled carbon nanotube (SWCNT) is investigated using first-principles density functional theory calculations in company with the nudged elastic band (NEB). Our calculated results show that nickel doping can make it much easier for oxygen adsorbed on the SWCNT, and the chemisorption energy is high enough to alter the O-O bond. What's more, the activation barrier for oxygen dissociation is lowered to 0.399 eV through nickel doping, which is much lower than Pt doped CNT. Our work have done here would be of help to develop platinum-free oxygen reduction reaction catalysts based on SWCNTs. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：6 / 10

页数：5

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