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

SUBMITTER: Wang Z 

PROVIDER: S-EPMC5947508 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature