文献类型：期刊文献

英文题名：Single Layer of Polymeric Cobalt Phthalocyanine: Promising Low-Cost and High-Activity Nanocatalysts for CO Oxidation

作者：Deng, Qingming[1];Zhao, Lina[1,2];Gao, Xingfa[1];Zhang, Meng[3];Luo, Youhua[3];Zhao, Yuliang[1]

机构：[1]Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China;[2]Natl Ctr Nanosci & Technol China, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100190, Peoples R China;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

年份：2013

卷号：9

期号：20

起止页码：3506

外文期刊名：SMALL

收录：;EI(收录号：20134416908531);WOS:【SCI-EXPANDED(收录号:WOS:000326017700022)】；

基金：This work was supported by the 973 program (2011CB933400, 2012CB934001, 2013CB933704, and 2010CB933600); Scientific Research Foundation for Returned Overseas Chinese Scholars, Ministry of Education (1Z201011740329); Scientific and Technological Activities Preferred Foundation for Overseas Scholars, Ministry of Personnel (1I20094160283); Natural Science Foundation of Shanghai (12ZR1407000); and National Natural Science Foundation of China (11204079).

语种：英文

外文关键词：catalysts; first-principles calculations; oxidation; phthalocyanines; transition metals

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.