Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis

催化作用 多相催化 吸附 火山 化学 合理设计 动力学 化学物理 纳米技术 生化工程 计算化学 化学工程 材料科学 物理化学 物理 地质学 有机化学 地震学 工程类 量子力学
作者
Yu Mao,Jianfu Chen,Haifeng Wang,P. Hu
出处
期刊:Chinese Journal of Catalysis [Elsevier BV]
卷期号:36 (9): 1596-1605 被引量:69
标识
DOI:10.1016/s1872-2067(15)60875-0
摘要

Understanding the overall catalytic activity trend for rational catalyst design is one of the core goals in heterogeneous catalysis. In the past two decades, the development of density functional theory (DFT) and surface kinetics make it feasible to theoretically evaluate and predict the catalytic activity variation of catalysts within a descriptor-based framework. Thereinto, the concept of the volcano curve, which reveals the general activity trend, usually constitutes the basic foundation of catalyst screening. However, although it is a widely accepted concept in heterogeneous catalysis, its origin lacks a clear physical picture and definite interpretation. Herein, starting with a brief review of the development of the catalyst screening framework, we use a two-step kinetic model to refine and clarify the origin of the volcano curve with a full analytical analysis by integrating the surface kinetics and the results of first-principles calculations. It is mathematically demonstrated that the volcano curve is an essential property in catalysis, which results from the self-poisoning effect accompanying the catalytic adsorption process. Specifically, when adsorption is strong, it is the rapid decrease of surface free sites rather than the augmentation of energy barriers that inhibits the overall reaction rate and results in the volcano curve. Some interesting points and implications in assisting catalyst screening are also discussed based on the kinetic derivation. Moreover, recent applications of the volcano curve for catalyst design in two important photoelectrocatalytic processes (the hydrogen evolution reaction and dye-sensitized solar cells) are also briefly discussed.
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