Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low‐Cost and High‐Activity Nanocatalysts for CO Oxidation |
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| Authors: | Qingming Deng Lina Zhao Xingfa Gao Meng Zhang Youhua Luo Yuliang Zhao |
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| Affiliation: | 1. Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, P. R. China;2. Department of Physics, East China University of Science and Technology, Shanghai 200237, P. R. China;3. Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, National Center for Nanosciences and Technology of China, Beijing 100190, P. R. China |
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| Abstract: | 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 O2, 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 + O2 → 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‐2π*, and O2‐2π* 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. |
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| Keywords: | catalysts first‐principles calculations oxidation phthalocyanines transition metals |
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