Theoretical study of crystal phase effect in heterogeneous catalysis

Jin-Xun Liu, Wei-Xue Li

Research output: Contribution to journalReview articlepeer-review

34 Citations (Scopus)


Density functional theory (DFT) is a powerful tool to study heterogeneous catalysis nowadays. In past decades, numerous DFT calculations have been conducted to investigate the mechanism of catalytic reaction from which the rationale of catalyst design can be revealed. Because the catalyst electronic and geometric structures determine the intrinsic activity, corresponding composition, size, and morphology have been explored extensively to tune the structure–activity relationship for higher activity and selectivity. In this review, we focus on the recent theoretical progress of the crystal phase effect on catalysis. Catalysts with different crystal phases have different symmetries, and could expose very different facets with distinct electronic and geometrical properties, which would have significant influential on the activity and selectivity of the active sites as well as the site density. Exploration of the dependence of catalysis on the crystal phases provides a new rationale of catalysts design toward a high-specific activity. WIREs Comput Mol Sci 2016, 6:571–583. doi: 10.1002/wcms.1267. For further resources related to this article, please visit the WIREs website.

Original languageEnglish
Pages (from-to)571-583
Number of pages13
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Issue number5
Publication statusPublished - 1 Sept 2016


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