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Citation: Yu Mao, Jianfu Chen, Haifeng Wang, P. Hu. Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis[J]. Chinese Journal of Catalysis, ;2015, 36(9): 1596-1605. doi: 10.1016/S1872-2067(15)60875-0 shu

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

Yu Mao ^a ,
Jianfu Chen ^a ,
Haifeng Wang ^a,, ,
P. Hu ^a,b

1.
a Key Laboratory for Advanced Materials, Research Institute of Industrial Catalysis and Centre for Computational Chemistry, East China University of Science and Technology, Shanghai 200237, China;

Corresponding author: Haifeng Wang,
Received Date: 1 April 2015
Available Online: 27 April 2015
Fund Project: 家重大科学计划研究项目(2013CB933201) (2013CB933201) 国家自然科学基金(21303052, 21333003) (21303052, 21333003) 中央高校基本科研业务费专项资金(222201314035) (222201314035) 上海市自然科学基金(12ZR1442600) (12ZR1442600) 上海市青年科技启明星计划(14QA1401100) (14QA1401100) 上海市晨光计划(13CG24) (13CG24)

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.
- Volcano curve,
- Heterogeneous catalysis,
- Density functional theory,
- Kinetics,
- Catalyst screening,
- Two-step model
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