Journal
GREEN ENERGY & ENVIRONMENT
Volume 5, Issue 3, Pages 286-302Publisher
KEAI PUBLISHING LTD
DOI: 10.1016/j.gee.2020.07.006
Keywords
First-principles calculation; Thermodynamic principle; Transition metal catalyst; Structural stability; Structural evolution
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Funding
- National Natural Science Foundation of China [21822801]
- China Post-doctoral Science Foundation [2019TQ0021]
- Fundamental Research Funds for the Central Universities [XK18021, XK180301]
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Over the past decade, the first-principles-aided thermodynamic models have become standard theoretical tools in research on structural stability and evolution of transition-metal heterogeneous catalysts under reaction environment. Advances in first-principles-aided thermodynamic models mean it is now possible to enable the operando computational modeling, which provides a deep insight into mechanism behind structural stability and evolution, and paves the way for high-through screening for promising transition-metal heterogeneous catalysts. Here, we briefly review the framework and foundation of first-principles-aided thermodynamic models and highlight its contribution to stability analysis on catalysts and identification of reaction-induced structural evolution of catalyst under reaction environment. The present review is helpful for understanding the ongoing developments of first-principles-aided thermodynamic models, which can be employed to screen high-stability catalysts and predict their structural reconstruction in future rational catalyst design. (C) 2020, Institute of Process Engineering, Chinese Academy of Sciences. Publishing services by Elsevier B.V. on behalf of KeAi Communications Co., Ltd.
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