Despite ongoing research, the rational design of non-trivial topological semimetal surface states for the selective photocatalytic CO conversion into valuable products remains full of challenges. Herein, we present the synthesis of lattice-matched 1 T-OsCoTe for the photoreduction upgrading of CO to tri-carbon (C) alkane (propane, CH) by the integration of experimental work and theory prediction/calculation. Experimental studies suggested a high electron-based selectivity of 71.2 % for CH and an internal quantum efficiency of 54.6 % at 380 nm. In-situ X-ray photoelectron spectroscopy and X-ray absorption fine structure spectroscopy demonstrated that Co and Os atoms coordinated with Te atoms enable an efficient Os―Te―Co electron transfer to activate the generation of *CH, *CHOCO and *CHOCOCO. Density functional theory calculations further confirmed Os―Te―Co electron bridging on the improved CO conversion kinetics. To our knowledge, this is the first report suggesting the role of Os atoms in accelerating the photocatalytic CO conversion activity of the topological semimetal 1 T-OsCoTe.

中文翻译：

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1 T-OsCoTe2 的非平凡拓扑表面态调控可实现选择性 C―C 耦合，实现高效光化学 CO2 还原为 C2+ 碳氢化合物

尽管研究正在进行，但用于选择性光催化 CO 转化为有价值产品的重要拓扑半金属表面态的合理设计仍然充满挑战。在此，我们通过实验工作和理论预测/计算的结合，提出了晶格匹配的 1 T-OsCoTe 的合成，用于将 CO 光还原升级为三碳 (C) 烷烃（丙烷，CH）。实验研究表明，CH 的电子选择性高达 71.2%，内量子效率在 380 nm 处为 54.6%。原位X射线光电子能谱和X射线吸收精细结构光谱表明，Co和Os原子与Te原子配位能够实现有效的Os―Te―Co电子转移，从而激活*CH、*CHOCO和*CHOCOCO的生成。密度泛函理论计算进一步证实了 Os―Te―Co 电子桥联对 CO 转化动力学的改善。据我们所知，这是第一篇表明 Os 原子在加速拓扑半金属 1 T-OsCoTe 的光催化 CO 转化活性中的作用的报告。