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Chemphyschem. 2012 Oct 22;13(15):3467-71. doi: 10.1002/cphc.201200526. Epub 2012 Aug 7.

Lowering energy barriers in surface reactions through concerted reaction mechanisms.

Author information

1
Fakultät für Physik, Universität Duisburg-Essen, Germany.

Abstract

Any technologically important chemical reaction typically involves a number of different elementary reaction steps consisting of bond-breaking and bond-making processes. Usually, one assumes that such complex chemical reactions occur in a step-wise fashion where one single bond is made or broken at a time. Using first-principles calculations based on density functional theory we show that the barriers of rate-limiting steps for technologically relevant surface reactions are significantly reduced if concerted reaction mechanisms are taken into account.

PMID:
22887698
DOI:
10.1002/cphc.201200526

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