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 π-bonded state instead of the previously proposed di-σ-bonded state. Our vibrational frequencies calculations verify the π-bonded adsorption at step sites at low coverage and low surface temperature and di-σ-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.
Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410)†
Yangyunli Sun, Shuo Zhang, Wen-hua Zhang, Zhen-yu Li; Theoretical study of adsorption and dehydrogenation of C2H4 on Cu(410). Chin. J. Chem. Phys. 1 August 2018; 31 (4): 485–491. https://doi.org/10.1063/1674-0068/31/cjcp1805120
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