This study reveals photo-enhanced activity for selective conversion of ethane to ethene over single-site Mo-modified SAPO-34. Light irradiation significantly reduces the activation energy required for the conversion of ethane to ethene by approximately 47 kJ/mol. Combining structural analyses and theoretical calculations, we identify HO-Mo(V)=O as the active species responsible for the selective C–H cleavage of C₂H₆ in the manner of C₂H₅-O-Mo-O(2H). Photo-irradiation triggers the electron transition from the double-bond O to Mo, promoting C–H cleavage. Simultaneously, the photo-induced, electron-deficient, double-bond oxygen in O=Mo(V)-OH acts as the Lewis acid (LA) while the basic skeleton oxygen in Al-O-P of SAPO-34 serves as the Lewis base (LB), creating a frustrated Lewis pair (FLP). This cooperative interaction facilitates the breaking of C–H bonds and allows for more efficient C–H stretching, aided by the increased distance between LA and LB. The photo-assisted C–H activation enhances the overall formation efficiency of C₂H₄ over Mo-SAPO-34.

中文翻译：

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单位点 Mo 修饰的 SAPO-34 上光增强乙烷向乙烯的选择性转化


本研究揭示了单位点 Mo 修饰的 SAPO-34 上将乙烷选择性转化为乙烯的光增强活性。光照射使乙烷转化为乙烯所需的活化能显著降低约 47 kJ/mol。结合结构分析和理论计算，我们确定 HO-Mo（V）=O 是负责以 C₂H 5-O-Mo-O（2H） 的方式选择性切割 C₂H₆ 的活性物质。光照射触发电子从双键 O 到 Mo 的转变，促进 C-H 裂解。同时，O=Mo（V）-OH 中的光诱导、缺电子、双键氧充当路易斯酸 （LA），而 SAPO-34 的 Al-O-P 中的碱性骨架氧充当路易斯碱 （LB），形成受挫路易斯对 （FLP）。这种协同相互作用促进了 C-H 键的断裂，并允许更有效的 C-H 拉伸，这得益于 LA 和 LB 之间距离的增加。光辅助 C-H 活化提高了 C₂H₄ 在 Mo-SAPO-34 上的整体形成效率。