Issue 10, 2015

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

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.

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

Supplementary files

Article information

Article type
Edge Article
Submitted
12 maí 2015
Accepted
22 jún. 2015
First published
22 jún. 2015
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2015,6, 5703-5711

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

Z. Wang, H. Wang and P. Hu, Chem. Sci., 2015, 6, 5703 DOI: 10.1039/C5SC01732G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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