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从宏观尺度观测推断负载型催化簇团的失活情况的可能性。

A possibility to infer frustrations of supported catalytic clusters from macro-scale observations.

作者信息

Korobov Alexander

机构信息

Materials Chemistry Department, V. N. Karazin Kharkiv National University, Kharkiv, 61022, Ukraine.

出版信息

Sci Rep. 2024 Feb 15;14(1):3801. doi: 10.1038/s41598-024-54485-z.

Abstract

Recent experimental and theoretical studies suggest that dynamic active centres of supported heterogeneous catalysts may, under certain conditions, be frustrated. Such out-of-equilibrium materials are expected to possess unique catalytic properties and also higher level of functionality. The latter is associated with the navigation through the free energy landscapes with energetically close local minima. The lack of common approaches to the study of out-of-equilibrium materials motivates the search for specific ones. This paper suggests a way to infer some valuable information from the interplay between the intensity of reagent supply and regularities of product formation.

摘要

最近的实验和理论研究表明,负载型多相催化剂的动态活性中心在某些条件下可能会受到阻碍。这种非平衡态材料有望具有独特的催化性能以及更高水平的功能性。后者与在具有能量相近的局部最小值的自由能景观中导航有关。缺乏研究非平衡态材料的通用方法促使人们寻找特定的方法。本文提出了一种从试剂供应强度与产物形成规律之间的相互作用中推断出一些有价值信息的方法。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/38ea/10869823/22fbcc7fb2b3/41598_2024_54485_Fig1_HTML.jpg

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