本文選題：臭氧析出反應　切入點：水分解　出處：《電化學》2017年02期

【摘要】：采用電催化劑通過水分解反應形成臭氧的綠色節(jié)能方法為常規(guī)耗能量大的冷電暈放電提供了非常具有吸引力的替代方法.在大量研究的用于電化學合成臭氧的電催化劑中,β-氧化鉛(β-PbO_2)和氧化錫(SnO_2)基催化劑在室溫下最有效.本工作通過密度泛函理論計算,研究了上述兩種催化劑作用下臭氧的形成機制.兩種催化劑β-PbO_2和鎳/銻摻雜氧化錫(Ni/Sb-SnO_2)的(110)晶面最穩(wěn)定,故作者特別關注β-PbO_2(110)和Ni/Sb-SnO_2(110)表面發(fā)生的最后兩步反應,即氧氣和臭氧的形成,模擬了可能的水分解機理.結(jié)果表明,在β-PbO_2催化劑的作用下,臭氧是遵循Eley-Rideal機理形成,與在Ni/Sb-SnO_2,表面臭氧的形成機理相反,后者是通過Langmuir-Hinshelwood機理形成.將β-PbO_2主要模擬為固-液相,Ni/Sb-SnO_2主要模擬為氣相,計算得到吸附能(E_(ads))、吉布斯自由能(ΔG)和活化能(E_(act))等熱力學參數(shù)值,并進行了分析與比較.這些結(jié)果為設計和研發(fā)新型的高電流效率電化學制臭氧用催化劑提供了依據(jù).
[Abstract]:The green energy saving method of using electrocatalyst to form ozone through water decomposition provides a very attractive alternative to conventional cold corona discharge with large energy consumption. Among the catalysts, 尾 -PbO _ 2 (尾 -PbO _ 2)-based catalysts are most effective at room temperature. The formation mechanism of ozone under the action of the above two catalysts has been studied. The crystal plane of 尾 -PbO _ 2 and Ni / SB doped tin oxide (Nip / Sb-SnO _ 2) is the most stable. Therefore, the author pays special attention to the last two steps of the reaction on the surface of 尾 -PbO _ 2O _ 2 (10) and Ni / Sb-SnO _ 2110), that is, the formation of oxygen and ozone, The possible mechanism of water decomposition has been simulated. The results show that the formation of ozone follows the Eley-Rideal mechanism under the action of 尾 -PbO _ 2 catalyst, which is contrary to the formation mechanism of surface ozone in Ni- / Sb-SnO _ 2. The latter is formed by Langmuir-Hinshelwood mechanism. The main simulation of 尾 -PbO2 is that the solid-liquid phase Ni- / Sb-SnO2 is mainly simulated as gas phase, and the thermodynamic parameters such as adsorption energy, Gibbs free energy and activation energy are calculated. These results provide a basis for the design and development of new catalysts for electrochemical ozone production with high current efficiency.
【作者單位】： 英國拉夫堡大學化學工程系;英國貝爾法斯特女王大學化學與化學工程學院;
【基金】：the Department of Education and Learning(DEL) of Northern Ireland Northern Ireland Water Limited Modern Water plc,UK EPSRC Loughborough University for their supports
【分類號】：TQ123.2

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