Sun, YangyunliZhang, ShuoZhang, WenhuaLi, Zhenyu2020-11-052020-11-051674-0068http://hdl.handle.net/1885/214021Adsorption 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 pi-bonded state instead of the previously proposed di-sigma-bonded state. Our vibrational frequencies calculations verify the pi-bonded adsorption at step sites at low coverage and low surface temperature and di-sigma-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.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).application/pdfen-AU© 2018 Chinese Physical Society201810.1063/1674-0068/31/cjcp18051202020-07-06