Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

Graeme Henkelman, Hannes Jónsson

Research output: Contribution to journalArticlepeer-review

127 Citations (Scopus)

Abstract

The minimum energy path (MEP) for CH4 dissociation on Ir(111) was calculated using density functional theory (DFT). The depth of the physisorption was also estimated. Results indicate that larger, chiral alkanes and their derivatives could interact more strongly with kinks and more specificity than if the attractive interaction were purely due to long range dispersion interaction.

Original languageEnglish
Pages (from-to)664-667
Number of pages4
JournalPhysical Review Letters
Volume86
Issue number4
DOIs
Publication statusPublished - 22 Jan 2001

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