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

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.