Possibility of designing catalysts beyond the traditional volcano curve: A theoretical framework for multi-phase surfaces

Ziyun Wang, Hai Feng Wang, P. Hu

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The current theory of catalyst activity in heterogeneous catalysis is mainly obtained from the study of catalysts with mono-phases, while most catalysts in real systems consist of multi-phases, the understanding of which is far short of chemists' expectation. Density functional theory (DFT) and micro-kinetics simulations are used to investigate the activities of six mono-phase and nine bi-phase catalysts, using CO hydrogenation that is arguably the most typical reaction in heterogeneous catalysis. Excellent activities that are beyond the activity peak of traditional mono-phase volcano curves are found on some bi-phase surfaces. By analyzing these results, a new framework to understand the unexpected activities of bi-phase surfaces is proposed. Based on the framework, several principles for the design of multi-phase catalysts are suggested. The theoretical framework extends the traditional catalysis theory to understand more complex systems.

    Original languageEnglish
    Pages (from-to)5703-5711
    Number of pages9
    JournalChemical Science
    Volume6
    Issue number10
    DOIs
    Publication statusPublished - 22 Jun 2015

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