title: Single layer of polymeric cobalt phthalocyanine: promising low-cost and high-activity nanocatalysts for CO oxidation.
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.
authors.affiliation: Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, P. R. China.
authors.forename: Qingming
authors.initials: Q
authors.lastname: Deng
authors.forename: Lina
authors.initials: L
authors.lastname: Zhao
authors.forename: Xingfa
authors.initials: X
authors.lastname: Gao
authors.forename: Meng
authors.initials: M
authors.lastname: Zhang
authors.forename: Youhua
authors.initials: Y
authors.lastname: Luo
authors.forename: Yuliang
authors.initials: Y
authors.lastname: Zhao
keywords: catalysts; first-principles calculations; oxidation; phthalocyanines; transition metals