从电子结构到催化活性：过渡金属碳化物上吸附和反应性的单一描述符
From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
摘要：
用密度泛函理论研究了过渡金属碳化物（TMC）极性（111）表面的吸附和催化性质。原子和分子的吸附合理化与协调耦合模型，其中两种类型的TMC表面共振（SR的）起着关键作用。过渡金属衍生的SR被发现是一个单一的可测量的描述符的吸附过程，这意味着Brønsted-Evans-Polanyi关系和标度关系适用。这给出了一个图片与配位体和空位效应的影响，并具有广泛的非均相催化剂的筛选程序的潜力。
英文摘要：
Adsorption and catalytic properties of the polar (111) surface of transition-metal carbides (TMC's) are investigated by density-functional theory. Atomic and molecular adsorption are rationalized with the concerted-coupling model, in which two types of TMC surface resonances (SR's) play key roles. The transition-metal derived SR is found to be a single measurable descriptor for the adsorption processes, implying that the Brønsted-Evans-Polanyi relation and scaling relations apply. This gives a picture with implications for ligand and vacancy effects and which has a potential for a broad screening procedure for heterogeneous catalysts.
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