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Prediction of optimal catalysts for a given chemical reaction

机译：预测最优催化剂对于一个给定的化学反应

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摘要

We reveal a correlation between the M-X bond energy descriptor E-MX for the optimal catalyst in a family of stoichiometry MiXj and an intensive quantity defined as the standard enthalpy of the catalyzed reaction normalized to one mole of element X transferred by this reaction from reactants to products. M is a transition element, and the stoichiometry MiXj is fixed at the solid/fluid interface by the reaction conditions. We illustrate this for a relevant set of reactions involved in solar energy and industrial applications such as oxygen evolution (X=O), oxygen reduction (X=O) and hydrogen evolution (X=H) in electrolysis, hydrodesulfurization of thiophene (X=S), methanation of CO (X=C), hydrogenation of aromatics and alkenes (X=C), selective oxidation of methane (X=O), and ammonia synthesis and decomposition (X=N). We propose a quantitative model to explain this unexpected connection: this key finding and its interpretation should accelerate in silico discovery of catalysts.
机译：我们揭示了m x键之间的关联能量描述符E-MX最佳的催化剂在化学计量MiXj和一个家庭强度量定义为标准催化反应的焓规范化一摩尔的元素X转移从反应物到产物的反应。过渡元素,化学计量学MiXj固定在固/液界面的反应条件。参与太阳能相关的反应能源和工业应用,如氧气进化(X = O), (X = O)和氧气减少在电解氢进化(X = H),噻吩加氢脱硫(X = S),有限公司(X = C)的甲烷化,加氢芳烃和烯烃(X = C),选择性氧化的甲烷(X = O)和氨合成分解(X = N)。模型来解释这个意想不到的连接:这个关键发现及其解释在网上发现加速催化剂。

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