Dissociation of N2, NO, and CO on transition metal surfaces

Manos Mavrikakis, Lars Bruno Hansen, Jens Jørgen Mortensen, Bjørk Hammer, Jens Kehlet Nørskov

Research output: Chapter in Book/Report/Conference proceedingBook chapterResearchpeer-review

Abstract

Using density functional theory we study the dissociation of N2, NO, and CO on transition metal surfaces. We discuss an efficient method to locate the minimum energy path and the transition state, and review recent calculations using this method to determine the transition state for dissociation of N2 on Ru(0001) and NO on Pd(111), Pd(211), and Rh(111) surfaces. We also show how steps and adsorbed alkali metal atoms can significantly decrease the dissociation barrier. Finally, trends in the properties of the transition state for N2, NO and CO dissociation on transition metals are discussed in some detail.
Original languageEnglish
Title of host publicationTransition State Modeling for Catalysis
PublisherAmerican Chemical Society
Publication date8 Apr 1999
Pages245-258
Chapter19
Publication statusPublished - 8 Apr 1999

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