Selective catalytic reduction of NO over Cu-AFX zeolites: mechanistic insights from in situ/operando spectroscopic and DFT studies

Liu Chong; Kubota Hiroe; Amada TakehiroToyao TakashiMaeno ZenOgura MasaruNakazawa NaotoInagaki SatoshiKubota YoshihiroShimizu Ken-ichi

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Selective catalytic reduction of NO over Cu-AFX zeolites: mechanistic insights from in situ/operando spectroscopic and DFT studies

机译：在Cu-AFX选择性催化还原的从沸石:机械的见解原地DFT / operando光谱和研究

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In situ/operando spectroscopic experiments and DFT calculations were combined to study the selective catalytic reduction of NO with NH3 (NH3-SCR) over Cu-AFX zeolites. Transient experiments (in situ/operando XANES, IR, and UV-vis) on the reduction half cycle show that the NH3 coordinated to the Cu(ii) center reacts with NO to produce N-2 and H2O, and simultaneously Cu(ii) is reduced to Cu(i). On the other hand, transient experiments on the oxidation half cycle indicate that the oxidation of Cu(i) to Cu(ii) species occurs with O-2 as the sole oxidant. DFT calculations suggest plausible pathways for the oxidative activation of Cu(i) by O-2 as the only oxidant. It is proposed that the oxidation of Cu(i) by O-2 as the exclusive oxidant rather than the NO-assisted oxidation plays the key role in the standard NH3-SCR reaction at low temperatures.

机译：原位和DFT / operando光谱实验计算相结合,研究了选择性催化还原与NH3 (NH3-SCR)Cu-AFX沸石。溶液/ operando XANES次工业革命,and UV-vis吧~)减少周期表明,NH3的一半协调与没有反应的铜(ii)中心同时生产n - H2O,铜(ii)减少铜(i)。实验表明氧化半周期铜的氧化(我)铜(ii)的物种发生与0 2唯一的氧化剂。计算表明合理的途径氧化活化铜(i)的0 2只氧化剂。铜(i)的独家氧化剂而不是0 2NO-assisted氧化在中扮演关键的角色标准NH3-SCR反应较低温度。

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《Catalysis science & technology》 |2021年第13期|4459-4470|共12页
作者
Liu Chong; Kubota Hiroe; Amada TakehiroToyao TakashiMaeno ZenOgura MasaruNakazawa NaotoInagaki SatoshiKubota YoshihiroShimizu Ken-ichi;
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作者单位

Yokohama Natl Univ, Div Mat Sci & Chem Engn, Hodogaya Ku, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan;

Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China;

Hokkaido Univ, Inst Catalysis, N-21,W-10, Sapporo, Hokkaido 0010021, JapanKyoto Univ, Elements Strategy Initiat Catalysts & Batteries, Kyoto 6158520, Japan;

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正文语种英语
中图分类汉语教学;
关键词
Cui; Oxidation; half-cycleSpectrographySelective catalytic reduction (SCR)ZeolitesOxidantsNOBELIUMammonia;

机译：崔;氧化;half-cycleSpectrographySelective催化还原;

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Selective catalytic reduction of NO over Cu-AFX zeolites: mechanistic insights from in situ/operando spectroscopic and DFT studies

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