Identifying the parameters influencing the selectivity of products is prominently significant for fabricating efficient catalysts. However, little progress has been made in describing the regulation rule of CH selectivity toward the CO methanation reaction, which is considered a vital process for CO emission and conversion. Herein, we disclosed the integral role of the electronegativity of M atoms in Ni-MO supported catalysts to producing CH molecules, which the satisfactory catalytic performance stemmed from the regulated ability to capture CO molecules and CO intermediates. More importantly, alongside the extensively studied descriptor of particle size, we uncovered a strong correlation between the electronegativity of M atom and CH selectivity, in which the CO/CO adsorption capacity upon the Ni/NiO/MO interfaces exhibited a volcanic trend based on the electronegativity of M atoms in MO supports. The screened Ni-YO composite catalysts demonstrated excellent CO methanation performance, suggesting the powerful practicability of the electronegativity of M atoms in MO supports as a descriptor. These findings not only shed fundamental insight into the reaction pathway but also paved the way for the rational design of Ni-based catalysts based on the simple descriptor of electronegativity.

中文翻译：

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确定 CO2 甲烷化反应镍基催化剂的关键结构特征


确定影响产物选择性的参数对于制造高效催化剂具有显着意义。然而，在描述CH对CO甲烷化反应选择性的调控规则方面却进展甚微，CO甲烷化反应被认为是CO排放和转化的重要过程。在此，我们揭示了 Ni-MO 负载催化剂中 M 原子的电负性对产生 CH 分子的重要作用，其令人满意的催化性能源于捕获 CO 分子和 CO 中间体的调节能力。更重要的是，除了广泛研究的粒径描述符之外，我们还发现了 M 原子的电负性与 CH 选择性之间的强相关性，其中 Ni/NiO/MO 界面上的 CO/CO 吸附能力呈现出火山趋势，基于MO载体中M原子的电负性。筛选的Ni-YO复合催化剂表现出优异的CO甲烷化性能，表明MO载体中M原子的电负性作为描述符的强大实用性。这些发现不仅为反应途径提供了基本的见解，而且为基于电负性的简单描述的镍基催化剂的合理设计铺平了道路。