Yangyunli Sun, Shuo Zhang, Wen-hua Zhang, Zhen-yu Li. Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)[J]. Chinese Journal of Chemical Physics , 2018, 31(4): 485-491. doi: 10.1063/1674-0068/31/cjcp1805120
Citation: Yangyunli Sun, Shuo Zhang, Wen-hua Zhang, Zhen-yu Li. Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)[J]. Chinese Journal of Chemical Physics , 2018, 31(4): 485-491. doi: 10.1063/1674-0068/31/cjcp1805120

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

doi: 10.1063/1674-0068/31/cjcp1805120
  • Received Date: 2018-05-28
  • Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with firstprinciples 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.
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Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)

doi: 10.1063/1674-0068/31/cjcp1805120

Abstract: Adsorption and dehydrogenation of ethylene on Cu(410) surface are investigated with firstprinciples 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.

Yangyunli Sun, Shuo Zhang, Wen-hua Zhang, Zhen-yu Li. Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)[J]. Chinese Journal of Chemical Physics , 2018, 31(4): 485-491. doi: 10.1063/1674-0068/31/cjcp1805120
Citation: Yangyunli Sun, Shuo Zhang, Wen-hua Zhang, Zhen-yu Li. Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)[J]. Chinese Journal of Chemical Physics , 2018, 31(4): 485-491. doi: 10.1063/1674-0068/31/cjcp1805120
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