Rational design of heterogeneous catalysts by breaking and rebuilding scaling relations

doi:10.1016/j.cjche.2021.10.025

Abstract

Abstract: Various scaling relations have long been established in the field of heterogeneous catalysis, but the resultant volcano curves inherently limit the catalytic performance of catalyst candidates. On the other hand, it is still very challenging to develop universal descriptors that can be used in various types of catalysts and reaction systems. For these reasons, several strategies have recently been proposed to break and rebuild scaling relations to go beyond the top of volcanoes. In this review, some previously proposed descriptors have been briefly introduced. Then, the strategies for breaking known and establishing new and more generalized scaling relations in complex catalytic systems have been summarized. Finally, the application of machine-learning techniques in identifying universal descriptors for future computational design and high-throughput screening of heterogeneous catalysts has been discussed.

Key words: Density functional theory (DFT), Heterogeneous catalysis, Microkinetic analysis, Scaling relations

摘要： Various scaling relations have long been established in the field of heterogeneous catalysis, but the resultant volcano curves inherently limit the catalytic performance of catalyst candidates. On the other hand, it is still very challenging to develop universal descriptors that can be used in various types of catalysts and reaction systems. For these reasons, several strategies have recently been proposed to break and rebuild scaling relations to go beyond the top of volcanoes. In this review, some previously proposed descriptors have been briefly introduced. Then, the strategies for breaking known and establishing new and more generalized scaling relations in complex catalytic systems have been summarized. Finally, the application of machine-learning techniques in identifying universal descriptors for future computational design and high-throughput screening of heterogeneous catalysts has been discussed.

关键词: Density functional theory (DFT), Heterogeneous catalysis, Microkinetic analysis, Scaling relations

Wei-Qi Yan, Yi-An Zhu, Xing-Gui Zhou, Wei-Kang Yuan. Rational design of heterogeneous catalysts by breaking and rebuilding scaling relations[J]. Chinese Journal of Chemical Engineering, 2022, 41(1): 22-28.

Wei-Qi Yan, Yi-An Zhu, Xing-Gui Zhou, Wei-Kang Yuan. Rational design of heterogeneous catalysts by breaking and rebuilding scaling relations[J]. 中国化学工程学报, 2022, 41(1): 22-28.

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