文献类型：期刊文献

中文题名：从机制到材料:微观动力学赋能多相催化剂科学创制

英文题名：From mechanism to material: enabling rational design ofheterogeneous catalysts through microkinetic modeling

作者：来壮壮[1,2];陈建富[2];胡培君[2,3,4];王海丰[2]

机构：[1]上海工程技术大学化学化工学院,上海201620;[2]绿色化工与工业催化全国重点实验室,华东理工大学计算化学中心,上海200237;[3]School of Chemistry and Chemical Engineering,Queens University of Belfast,Belfast BT95AG,UK;[4]上海科技大学物质科学与技术学院,上海201210

年份：2026

卷号：56

期号：1

起止页码：255

中文期刊名：中国科学:化学

外文期刊名：SCIENTIA SINICA Chimica

收录：;北大核心:【北大核心2023】；

基金：国家重点研发计划(编号:2021YFA1500700);国家自然科学基金(编号:22203031,91945302,92045303,22473043)资助项目。

语种：中文

中文关键词：多相催化;反应机制;微观动力学;活性理论;催化剂设计

外文关键词：heterogeneous catalysis;reaction mechanisms;microkinetics;activity theory;catalyst design

摘要：探索微观反应机制并实现活性预测/优化是高效催化剂科学创制的核心基础.微观动力学作为连接微观反应过程和材料宏观性能的桥梁,日益成为催化剂理性设计的关键手段.本文重点综述了微观动力学在揭示催化反应机制、辨识材料催化性能决定因素及识别真实活性中心等方面所提供的定量视角.结合这些研究进展,探讨了微观动力学模型在描述宏观材料性能中的重要性及其应用于多相催化剂理性设计的显著优势,并从数学层面阐释了最佳催化剂所遵循的自由能适配准则与结构特征,为高效催化剂的定向设计/筛选提供了理论依据.
Elucidating microscopic reaction mechanisms and achieving precise activity prediction/optimization constitute a fundamental paradigm for the rational design of high-performance catalysts.Microkinetics,serving as a critical bridge connecting microscopic reaction processes with macroscopic material properties,has emerged as an indispensable tool for the rational design of catalysts.This review highlights the unique perspectives offered by microkinetic approaches in unraveling catalytic reaction mechanisms,identifying key determinants of material performance,and discerning real active sites under working conditions.Building on recent research advances,we discuss the pivotal role of microkinetic modeling in describing macroscopic catalytic behavior and its distinct advantages in guiding the rational design of heterogeneous catalysts.Furthermore,we mathematically elucidate the free energy adaptation principle and structural characteristics governing the optimal catalyst,thereby establishing a theoretical foundation for the targeted design and screening of advanced catalytic systems.