Theoretical Study of Adsorption and Dehydrogenation of C₂H₄ on Cu(410)

Abstract

Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with first-principles calculations and micro-kinetics analysis. Ethylene dehydrogenation is found to start from the most stable pi-bonded state instead of the previously proposed di-sigma-bonded state. Our vibrational frequencies calculations verify the pi-bonded adsorption at step sites at low coverage and low surface temperature and di-sigma-bonded ethylene on C-C dimer (C2H4-CC) is proposed to be the species contributing to the vibrational peaks experimentally observed at high coverage at 193 K. The presence of C2H4-CC indicates that the dehydrogenation of ethylene on Cu(410) can proceed at temperature as low as 193 K. Show more