Home

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
1. [1]
  Haoran Zhang , Yaxin Jin , Peng Kang , Sheng Zhang . The Convergence and Innovative Application of Artificial Intelligence in Scientific Research: A Case Study of Electrocatalytic Carbon Dioxide Reduction in the Context of the Dual-Carbon Strategy. University Chemistry, 2025, 40(9): 148-155. doi: 10.12461/PKU.DXHX202412099
2. [2]
  Wenjiang LI , Pingli GUAN , Rui YU , Yuansheng CHENG , Xianwen WEI . C₆₀-MoP-C nanoflowers van der Waals heterojunctions and its electrocatalytic hydrogen evolution performance. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 771-781. doi: 10.11862/CJIC.20230289
3. [3]
  Fangyu Leng , Jian Zhang , Yuwen Zhang , Yuchun Jiang , Xiaohong Chang , Jie Wei . 以废治废：回收锌锰电池负极材料催化糖解PET塑料的综合实验教学. University Chemistry, 2026, 41(5): 319-329. doi: 10.12461/PKU.DXHX202510077
4. [4]
  Xinwan Zhao , Yue Cao , Minjun Lei , Zhiliang Jin , Tsubaki Noritatsu . Constructing S-scheme heterojunctions by integrating covalent organic frameworks with transition metal sulfides for efficient noble-metal-free photocatalytic hydrogen evolution. Acta Physico-Chimica Sinica, 2025, 41(12): 100152-0. doi: 10.1016/j.actphy.2025.100152
5. [5]
  Hao Wu , Fengqi Li , Xinwei Shi , Haifeng Bian , Qing Zhou , Shunshun Jia , Yujie Ma , Jian Gu , Jingzi Zhang , Shuijian He , Xiangkang Meng . Machine-learning guides discovery of multi-principal element alloys as electrocatalyst for hydrogen evolution reaction. Acta Physico-Chimica Sinica, 2026, 42(8): 100227-0. doi: 10.1016/j.actphy.2025.100227
6. [6]
  Wei Sun , Yongjing Wang , Kun Xiang , Saishuai Bai , Haitao Wang , Jing Zou , Arramel , Jizhou Jiang . CoP Decorated on Ti₃C₂T_x MXene Nanocomposites as Robust Electrocatalyst for Hydrogen Evolution Reaction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308015-0. doi: 10.3866/PKU.WHXB202308015
7. [7]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
8. [8]
  Tongqi Ye , Yanqing Wang , Qi Wang , Huaiping Cong , Xianghua Kong , Yuewen Ye . Reform of Classical Thermodynamics Curriculum from the Perspective of Computational Chemistry. University Chemistry, 2025, 40(7): 387-392. doi: 10.12461/PKU.DXHX202409128
9. [9]
  Chenxu Gong , Weizhen Wang , Ruiying Zhang , Wenfeng Wang , Yuanming Li , Yaofeng Yuan , Keyin Ye . Computational Chemistry-Assisted Organic Structure Analysis (CCAOSA): A Case Study of Propeller-Shaped Hexabenzotriphenylene. University Chemistry, 2026, 41(4): 438-446. doi: 10.12461/PKU.DXHX202503076
10. [10]
  Hongfei Yin , Mengling Hong , Jinyang Zhang , Wentao Wang , Wei Chen , Guozhi Wu . 氧空位介导的2D/2D Bi₂MoO₆/Bi₂O₂S S型异质结用于高效CO₂光还原. Acta Physico-Chimica Sinica, 2026, 42(9): 100332-. doi: 10.1016/j.actphy.2026.100332
11. [11]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
12. [12]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
13. [13]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
14. [14]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
15. [15]
  Xiaochen Zhang , Fei Yu , Jie Ma . Cutting-Edge Applications of Multi-Angle Numerical Simulations for Capacitive Deionization. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-0. doi: 10.3866/PKU.WHXB202311026
16. [16]
  Yuai Duan , Xuanyu Gan , Yao Fu , Yingjie Cao , Hongliang Han , Zhanfang Ma . Application and Innovative Design of Digital Technology in the Preparation Experiment of Cis(Trans)-Diglycine Copper Complexes. University Chemistry, 2026, 41(1): 373-381. doi: 10.12461/PKU.DXHX202504048
17. [17]
  Shuangshuang Mao , Juhua Luo , Bingjie Han , Jiahuan Shi , Yujia Gu . Covalent organic framework-derived Fe₃C/NC/TiO₂ heterostructures for high-performance electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(7): 100290-. doi: 10.1016/j.actphy.2026.100290
18. [18]
  Weiheng Liu , Juhua Luo , Jiahuan Shi , Di Lan , Shuangshuang Mao , Yu Xie . Honeycomb-like BiCo@NC composites derived from bimetallic organic frameworks for high-efficiency electromagnetic wave absorption. Acta Physico-Chimica Sinica, 2026, 42(8): 100313-0. doi: 10.1016/j.actphy.2026.100313
19. [19]
  Yang Wang , Shuangliang Liu , Jianbo Zhao . Exploring the mechanism of Diels-Alder reaction: a computational chemistry experiment for undergraduate students. University Chemistry, 2026, 41(7): 257-265. doi: 10.12461/PKU.DXHX202504061
20. [20]
  Jiajie Cai , Chang Cheng , Bowen Liu , Jianjun Zhang , Chuanjia Jiang , Bei Cheng . CdS/DBTSO-BDTO S-scheme photocatalyst for H₂ production and its charge transfer dynamics. Acta Physico-Chimica Sinica, 2025, 41(8): 100084-0. doi: 10.1016/j.actphy.2025.100084

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(10970)
HTML views(5135)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Address：Zhongguancun North First Street 2,100190 Beijing, PR China Tel: +86-010-82449177-888

DownLoad: Full-Size Img PowerPoint

Return