Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation
文献类型：期刊论文
| 作者 | 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
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| 刊名 | SMALL
 |
| 出版日期 | 2013 |
| 卷号 | 9期号:20页码:3506-3513 |
| 关键词 | catalysts first-principles calculations oxidation phthalocyanines transition metals |
| 英文摘要 | 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. |
| 学科主题 | Chemistry; Science & Technology - Other Topics; Materials Science; Physics |
| 收录类别 | SCI |
| WOS记录号 | WOS:000326017700022 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/224232]  |
| 专题 | 中国科学院高能物理研究所 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：高能物理研究所
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