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本文基于量子化学理论计算和光谱测定结果,提出了双核金属酞菁铁分子催化HS~-氧化反应的反应机理模型。在催化剂分子上,借助于中心过渡金属离子的价态变化及自由双核酞菁分子的电子贮存器作用实现底物分子HS~-与分子O_2间的电子转移。在这个过程中,催化剂分子形成一催化电池;(阴极)Fe(Ⅰ)PC—PCFe(Ⅲ)(阳极)。其中极反应为: 阴极 O_2+Fe(Ⅰ)PC=Fe(Ⅱ)PC+O_2~- 阳极 HS~-+Fe(Ⅲ)PC=Fe(Ⅱ)PC+HS·从而使脱硫反应按自由基反应历程完成。
Based on the results of quantum chemical calculations and spectroscopic measurements, a reaction mechanism model for the catalytic HS ~ -oxidation of binuclear iron phthalocyanine was proposed. On the catalyst molecule, the electron transfer between the HS ~ - molecule and the molecule O_2 is realized by the valence change of the central transition metal ion and the electronic storage of the free binuclear phthalocyanine molecule. In this process, the catalyst molecules form a catalytic cell; (cathode) Fe (I) PC-PCFe (III) (anode). The cathodic reaction is as follows: Cathode O_2 + Fe (Ⅰ) PC = Fe (Ⅱ) PC + O_2 ~ - Anode HS ~ - + Fe (Ⅲ) PC = Fe (Ⅱ) PC + HS · So that the desulfurization reaction by radical reaction The process is completed.