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Theoretical Study of the adsorption and dehydrogenation of C2H4 on Cu(410)
李震宇
Author NameAffiliationE-mail
李震宇 中国科学技术大学合肥微尺度物质科学国家实验室 zyli@ustc.edu.cn 
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 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 indicate that the dehydrogenation of ethylene on Cu(410) can proceed at a temperature as low as 193 K.
Key words:  Dehydrogenation, Catalysis, Surface reaction
FundProject:
Theoretical Study of the adsorption and dehydrogenation of C2H4 on Cu(410)
李震宇
摘要:
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 indicate that the dehydrogenation of ethylene on Cu(410) can proceed at a temperature as low as 193 K.
关键词:  Dehydrogenation, Catalysis, Surface reaction
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