First-principles study of the adsorption sensitivity of Ni-doped single-walled zigzag (n,0)CNTs (n=4,5,6) toward SO2 molecules
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作者:
Li, Wei
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S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R ChinaS China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
Li, Wei
[1
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Ma, Juan-Juan
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S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R ChinaS China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
Ma, Juan-Juan
[1
]
Liu, Peng
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S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R ChinaS China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
Liu, Peng
[1
]
Pan, Zhong-Liang
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S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R ChinaS China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
Pan, Zhong-Liang
[1
]
He, Qin-Yu
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S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R ChinaS China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
He, Qin-Yu
[1
]
机构:
[1] S China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
The adsorption of SO2 molecules on the surfaces of Ni-doped single-walled zigzag (n,0)CNTs (n=4,5,6, Ni-SWCNTs) has been investigated using density functional theory. The adsorption energies and changes in geometric and electronic structures after the adsorption were analyzed to characterize the sensitivity of Ni-SWCNTs toward SO2 molecules. Our calculated results showed that Ni-SWCNTs had much higher adsorption energy, larger net charge transfer values and shorter binding distances than pure SWC-NTs owning to chemisorption of the SO2 molecule. The obtained density of states and frontier orbitals demonstrated that the orbital hybridization was obvious between the SO2 molecule and Ni-SWCNTs, while there was no evidence for hybridization between SO2 molecule and pure SWCNTs because of weak physisorption according to the total electron density maps. After doping of Ni atom, the primary symmetry of SWCNTs decreased, which enhanced the chemical activity of SWCNTs toward SO2 molecules consequently. Furthermore, the adsorption capability of Ni-SWCNTs was improved gradually with the increase of tube diameter in the small range. The above results have profound meaning for the design and fabrication of SO2 sensing devices. (C) 2015 Elsevier B.V. All rights reserved.
机构:
Zhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
China Three Gorges Univ, Coll Elect Engn & New Energy, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Ahmad, Hamza
Li, Xianshan
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China Three Gorges Univ, Coll Elect Engn & New Energy, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Li, Xianshan
Kalwar, Basheer Ahmed
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机构:
Mehran Univ Engn & Technol, Dept Elect Engn, SZAB Campus, Khairpur Mirs 66020, Pakistan
China Three Gorges Univ, Coll Mat & Chem Engn, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Kalwar, Basheer Ahmed
Tan, Xinyu
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机构:
China Three Gorges Univ, Coll Mat & Chem Engn, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Tan, Xinyu
Naich, Muhammad Rafique
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机构:
Harbin Inst Technol, Sch Energy Sci & Engn, Harbin 50001, Peoples R China
Harbin Inst Technol, Chongqing Res Inst, Chongqing, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
机构:
Zhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
China Three Gorges Univ, Coll Elect Engn & New Energy, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Ahmad, Hamza
Li, Xianshan
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机构:
China Three Gorges Univ, Coll Elect Engn & New Energy, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Li, Xianshan
Kalwar, Basheer Ahmed
论文数: 0引用数: 0
h-index: 0
机构:
Mehran Univ Engn & Technol, Dept Elect Engn, SZAB Campus, Khairpur Mirs 66020, Pakistan
China Three Gorges Univ, Coll Mat & Chem Engn, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Kalwar, Basheer Ahmed
Tan, Xinyu
论文数: 0引用数: 0
h-index: 0
机构:
China Three Gorges Univ, Coll Mat & Chem Engn, Yichang 443002, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China
Tan, Xinyu
Naich, Muhammad Rafique
论文数: 0引用数: 0
h-index: 0
机构:
Harbin Inst Technol, Sch Energy Sci & Engn, Harbin 50001, Peoples R China
Harbin Inst Technol, Chongqing Res Inst, Chongqing, Peoples R ChinaZhengzhou Univ, Sch Elect & Informat Engn, Zhengzhou 450001, Henan, Peoples R China