In this work, we develop a carburization strategy to transform hexagonal Ni3In into face‐centered cubic Ni3InC0.5 intermetallic carbide, leveraging partially isolated Ni sites for improved acetylene semihydrogenation. The catalyst synthesized via carburization of Ni3In intermetallic compound derived from Ni/In/Mg/Al layered double hydroxides in a C2H2/H2 atmosphere is evidenced to show Ni3InC0.5 intermetallic carbide phase through detailed characterizations, including high‐resolution transmission electron microscopy and X‐ray absorption spectroscopy. Catalytic tests reveal that the Ni3InC0.5 catalyst achieves 92.0% ethylene selectivity at full acetylene conversion, outperforming the Ni and Ni3In catalysts. Both experimental and theoretical evidence demonstrate that interstitial carbon atoms in Ni3InC0.5 synergize with neighboring In atoms to modify the electronic structure of surface Ni sites via significant hybridization between Ni 3d, In 5p, and C 2p orbitals. These unique features enable higher kinetic favorability of ethylene desorption over its further hydrogenation on the Ni3InC0.5 catalyst and thus contribute to the enhanced semihydrogenation.

中文翻译：

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渗碳诱导 Ni3In 到 Ni3InC0.5 金属间化合物碳化物用于乙炔半氢化反应


在这项工作中，我们开发了一种渗碳策略，将六方 Ni3In 转化为面心立方 Ni3InC0.5 金属间碳化物，利用部分孤立的 Ni 位点改进乙炔半氢化。通过在 C2H2/H2 气氛中由 Ni/In/Mg/Al 层状双氢氧化物衍生的 Ni3In 金属间化合物渗碳合成的催化剂，通过详细的表征，包括高分辨率透射电子显微镜和 X 射线吸收光谱，证明其显示 Ni3InC0.5 金属间化合物碳化物。催化测试表明，Ni3InC0.5 催化剂在完全乙炔转化时达到 92.0% 的乙烯选择性，优于 Ni 和 Ni3In 催化剂。实验和理论证据表明，Ni3InC0.5 中的间隙碳原子与相邻的 In 原子协同作用，通过 Ni 3d、In 5p 和 C 2p 轨道之间的显着杂化来改变表面 Ni 位点的电子结构。这些独特的特性使乙烯解吸的动力学优好性高于其在 Ni3InC0.5 催化剂上的进一步加氢，从而有助于增强半氢化。