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Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation
Deng QM(邓庆明); Zhao LN(赵丽娜); Gao XF(高兴发); 赵宇亮;Deng, QM; Zhao, LN; Gao, XF; Zhang, M; Luo, YH; Zhao, YL
2013
发表期刊SMALL
卷号9期号:20页码:3506-3513
摘要The catalytic behavior of transition metals (Sc to Zn) combined in polymeric phthalocyanine (Pc) is investigated systematically by using first-principles calculations. The results indicate that CoPc exhibits the highest catalytic activity for CO oxidation at room temperature with low energy barriers. By exploring the two well-established mechanisms for CO oxidation with O-2, namely, the Langmuir-Hinshelwood (LH) and the Eley-Rideal (ER) mechanisms, it is found that the first step of CO oxidation catalyzed by CoPc is the LH mechanism (CO + O-2 CO2 + O) with energy barrier as low as 0.65 eV. The second step proceeds via both ER and LH mechanisms (CO + O CO2) with small energy barriers of 0.10 and 0.12 eV, respectively. The electronic resonance among Co-3d, CO-2*, and O-2-2* orbitals is responsible for the high activity of CoPc. These results have significant implications for a novel avenue to fabricate organometallic sheet nanocatalysts for CO oxidation with low cost and high activity.
关键词catalysts first-principles calculations oxidation phthalocyanines transition metals
学科领域Chemistry; Science & Technology - Other Topics; Materials Science; Physics
DOI10.1002/smll.201300652
收录类别SCI
WOS记录号WOS:000326017700022
引用统计
被引频次:25[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224232
专题多学科研究中心
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GB/T 7714
Deng QM,Zhao LN,Gao XF,et al. Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation[J]. SMALL,2013,9(20):3506-3513.
APA 邓庆明.,赵丽娜.,高兴发.,赵宇亮;Deng, QM.,Zhao, LN.,...&Zhao, YL.(2013).Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation.SMALL,9(20),3506-3513.
MLA 邓庆明,et al."Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation".SMALL 9.20(2013):3506-3513.
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