The rational design of efficient catalysts can be guided by identifying proper descriptors that can rationalize and predict the catalytic behavior. This study presents the feasibility of using the relative positions of the O p-band center and the B-site metal cation d-band center as an activity descriptor for methane oxidation over LaCoO₃ perovskite oxides. Experiments on B-site-substituted LaFe_xCo_1−xO₃ perovskite oxides revealed that the relative positions of the two band centers governed the catalytic comportment. The suprafacial model-driven catalysts with negative relative position values exhibited high activity at low temperatures. Conversely, the intrafacial model-driven catalysts with positive relative position values showed superior activity at high temperatures. These findings were found to be effective for catalytic performance prediction on the A-site substituted La_1−xSr_xCoO₃ perovskite oxides. This work hence showcases a promising principle to design highly active perovskite catalysts suitable for oxidation reactions.

有效催化剂的合理设计可以通过确定适当的描述符来进行指导，这些描述符可以合理化和预测催化行为。这项研究提出了使用O p带中心和B位金属阳离子d带中心的相对位置作为LaCoO ₃钙钛矿氧化物上甲烷氧化的活性描述符的可行性。B位取代的LaFe _x Co _{1- x} O _3的实验钙钛矿氧化物表明，两个能带中心的相对位置决定了催化作用。具有负相对位置值的表面模型驱动的催化剂在低温下表现出高活性。相反，具有正相对位置值的界面模型驱动的催化剂在高温下显示出优异的活性。这些发现被发现可有效预测A位取代的La ₁ - _x Sr _x CoO ₃钙钛矿氧化物的催化性能。因此，这项工作展示了设计适用于氧化反应的高活性钙钛矿催化剂的有希望的原理。