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Updated: Oct 8, 2025
10:52
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
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Dynamics of Heterogeneous Catalytic Processes at Operando Conditions
Xiangcheng Shi1,2,3, Xiaoyun Lin1,2, Ran Luo1,2
1Key Laboratory for Green Chemical Technology of Ministry of Education, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China.
JACS Au
|January 3, 2022
Summary
Developing high-performance catalysts requires understanding active sites and reaction pathways. Operando modeling, combining experimental and theoretical approaches, bridges the gap for atomic-scale insights into working catalysts.
Area of Science:
- Catalysis
- Materials Science
- Computational Chemistry
Background:
- Rational catalyst design is limited by incomplete knowledge of active site structures and reaction mechanisms under operating conditions.
- In situ/operando characterization techniques offer valuable experimental insights into catalyst behavior.
Purpose of the Study:
- To bridge the gap between current computational models and the concept of operando modeling for atomic-scale understanding of working catalysts.
- To review multiscale computational modeling approaches and machine learning techniques advancing operando modeling.
Main Methods:
- Review of various modeling approaches and machine learning techniques.
- Analysis of experimental examples in thermocatalysis and electrocatalysis.
Main Results:
- Discussion of methods and techniques contributing to operando modeling.
- Presentation of experimental case studies demonstrating operando understanding.
Conclusions:
- Multiscale computational modeling is crucial for achieving true operando modeling.
- Further development is needed to overcome remaining challenges in operando catalyst understanding.
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