Condensed phase reactions have recently attracted increased interest, but principles for efficiently screening and designing catalyst materials through computations are lacking. In this study, we examine the applicability of energy correlations between adsorbed surface species, which have been instrumental in accelerating the computational design of catalyst materials in gas‐phase contexts, in various representations of a condensed phase reaction environment. We perform detailed density functional theory calculations of the adsorption of atomic and molecular species in the presence of various representations of solvent species. Our results show that the well‐known scaling in the gas phase context is preserved, with scaling slopes unaffected by the adsorbate‐liquid interactions. Moreover, these results hold when changing surface structure, solvent identity, and even in highly disordered environments. We envision the establishment of an energy scaling framework for condensed phase reactions to accelerate catalyst discovery and design in those contexts.

中文翻译：

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阐明在溶剂存在下原子和分子被吸附物之间的能量定标

凝聚相反应最近引起了越来越多的兴趣，但是缺乏通过计算有效筛选和设计催化剂材料的原理。在这项研究中，我们以凝聚态反应环境的各种表示形式，研究了吸附表面物质之间能量相关性的适用性，这些能量相关性有助于加速气相环境中催化剂材料的计算设计。我们在存在各种溶剂形式的情况下，对原子和分子种类的吸附进行详细的密度泛函理论计算。我们的结果表明，在气相环境中保留了众所周知的结垢，结垢斜率不受吸附剂-液体相互作用的影响。而且，这些结果在改变表面结构时仍然有效，溶剂身份，甚至在高度混乱的环境中。我们设想为缩合相反应建立能量缩放框架，以在这些情况下加快催化剂的发现和设计。