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Unraveling the structure and composition sensitivity of transition metal phosphide toward catalytic performance of C2H2 semi-hydrogenation
Journal of Catalysis ( IF 6.5 ) Pub Date : 2022-11-03 , DOI: 10.1016/j.jcat.2022.10.016
Li Wang , Baojun Wang , Maohong Fan , Lixia Ling , Riguang Zhang

To unravel the structure and composition sensitivity of transition metal phosphides (MxPy) to C2H2 semi-hydrogenation catalytic performance, a series of MxPy (M = Mo, W, Fe, Co, Ni and Pd) with different crystal facet, exposed termination, and M: P ratio are fully examined. DFT calculations and microkinetic modeling show that C2H4 selectivity and activity over MxPy catalysts are sensitive to surface atomic structure and composition, attributing to different electronic properties. C2H2 adsorption energy is verified as good descriptor to evaluate C2H4 formation rate. FeP(1 0 1)-I catalyst is screened out to present Pd-like performance with higher C2H4 formation rate, higher C2H4 selectivity and greater stability against green oil formation than the Pd and other MxPy catalysts, which is still superior to the previously reported catalysts, such as the metal oxide, metal alloy and MxSy, as well as comparable to intermetallic compound. The results could supply a valuable clue for designing and optimizing MxPy catalysts in C2H2 semi-hydrogenation.



中文翻译:

揭示过渡金属磷化物的结构和组成对 C2H2 半加氢催化性能的敏感性

为了揭示过渡金属磷化物 (M x P y ) 对 C 2 H 2半加氢催化性能的结构和成分敏感性,一系列 M x P y (M = Mo、W、Fe、Co、Ni 和 Pd)具有不同晶面、暴露端接和 M:P 比的全面检查。DFT 计算和微动力学模型表明,C 2 H 4对 M x P y催化剂的选择性和活性对表面原子结构和组成很敏感,这归因于不同的电子特性。C 2 H 2吸附能被证实是评价C 2 H 4形成率的良好描述符。筛选出FeP(1  0  1)-I 催化剂,与 Pd 和其他 M x P y催化剂相比,具有更高的 C 2 H 4形成率、更高的 C 2 H 4选择性和对绿油形成的稳定性更高的类 Pd 性能, 这仍然优于先前报道的催化剂, 如金属氧化物、金属合金和 M x S y , 以及可与金属间化合物相媲美。该结果可为设计和优化 M x P提供有价值的线索y催化剂在C 2 H 2半加氢反应中。

更新日期:2022-11-03
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