引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 448次   下载 346 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Theoretical Study of Adsorption and Dehydrogenation of C2H4 on Cu(410)
Yangyunli Sun1, Shuo Zhang1, Wen-hua Zhang2,3,4, Zhen-yu Li1,3
1.Hefei National Laboratory of Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China;2.CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, China;3.Synergetic Innovation Center of Quantum Information Quantum Physics, University of Science and Technology of China, Hefei 230026, China;4.Department of Applied Mathematics, School of Physics and Engineering, Australian National University, Canberra, ACT 2600, Australia
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1, 张朔1, 张文华2,3,4, 李震宇1,3
1.中国科学技术大学合肥微尺度物质科学国家研究中心, 合肥 230026;2.中国科学技术大学中科院能量转换材料重点实验室, 合肥 230026;3.中国科学技术大学量子信息与量子科技前沿协同创新中心, 合肥 230026;4.澳洲国立大学物理与工程研究学院应用数学系, 澳大利亚堪培拉 2600
摘要:
关键词:  
DOI:10.1063/1674-0068/31/cjcp1805120
分类号: