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Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)
Yangyunli Sun,Shuo Zhang,Wen-hua Zhang*,Zhen-yu Li*
Author NameAffiliationE-mail
Yangyunli Sun Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Shuo Zhang Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Wen-hua Zhang* CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China;Synergetic Innovation Center of Quantum Information Quantum Physics, University of Science and Technology of China, Hefei 230026, China;Department of Applied Mathematics, School of Physics and Engineering, Australian National University, Canberra, ACT 2600, Australia whhzhang@ustc.edu.cn 
Zhen-yu Li* Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China;Synergetic Innovation Center of Quantum Information Quantum Physics, University of Science and Technology of China, Hefei 230026, China zyli@ustc.edu.cn 
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.
Key words:  Dehydrogenation  Catalysis  Surface reactioin
FundProject:This work is partially supported by the National Natural Science Foundation of China (No.21473167 and No.21173202) and the National Key Research and Development Program of China (No.2016YFA0200600), the Fundamental Research Funds for the Central Universities (WK3430000005), and China Scholarship Council (No.201706345015). Computational resources of Super-computing Center of University of Science and Technology of China, Guangzhou and Shanghai Supercomputer Centers are also acknowledged.
铜(410)表面乙烯吸附与脱氢的理论研究
孙旸云丽,张朔,张文华*,李震宇*
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DOI:10.1063/1674-0068/31/cjcp1805120
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