石墨烯限域的FeN_4結(jié)構(gòu)活化甲烷理論研究

【摘要】：Inspired by the catalytic conversion of methane with cytochrome P450 enzymes[1],we synthesized catalysts based on iron phthalocyanine(Fe Pc),where the active centers,Fe N4,are confined within graphene plane.First-principles density functional theory calculations have been applied to study the process of methane conversion catalyzed by the confined Fe N4.Under the reaction conditions of the H2O2 aqueous,the O-Fe N4-O structures are formed,as shown in Figure 1.The methane conversion proceeds along a methyl radical pathway,where the rate-determining step is the C-H bond cleavage.The generated methyl radical is quite easy to combine with hydroxyl groups to form methanol.In experiments,it has been confirmed that the catalysts based on confined Fe N4 can successfully activate methane at room temperature,and the turnover frequency is much higher than that on Fe Pc. 【作者單位】：中國(guó)科學(xué)院大連化學(xué)物理研究所,催化基礎(chǔ)國(guó)家重點(diǎn)實(shí)驗(yàn)室
【分類號(hào)】：O614.811
【正文快照】： 石墨烯限域的FeN_4結(jié)構(gòu)活化甲烷理論研究@李昊博$中國(guó)科學(xué)院大連化學(xué)物理研究所,催化基礎(chǔ)國(guó)家重點(diǎn)實(shí)驗(yàn)室!大連116023 @崔曉菊$中國(guó)科學(xué)院大連化學(xué)物理研究所,催化基礎(chǔ)國(guó)家重點(diǎn)實(shí)驗(yàn)室!大連116023 @肖建平$中國(guó)科學(xué)院大連化學(xué)物理研究所,催化基礎(chǔ)國(guó)家重點(diǎn)實(shí)驗(yàn)室!大連116023

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