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-bond...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〈r-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 dehydro- genation of ethylene on Cu（410） can proceed at temperature as low as 193 K.展开更多
基金partially supported by the National Natural Science Foundation of China (No.21473167 and No.21173202)the National Key Research and Development Program of China (No.2016YFA0200600)+1 种基金the Fundamental Research Funds for the Central Universities (WK3430000005)China Scholarship Council (No.201706345015)
文摘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〈r-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 dehydro- genation of ethylene on Cu（410） can proceed at temperature as low as 193 K.
