《Table 4Calculated surface adsorption energies Eads for EC and H2 adsorption on Cu (111) surface and

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《碳酸乙烯酯选择加氢合成甲醇与乙二醇高效稳定Cu/SiO_2催化剂研究（英文）》

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DFT calculations showed the configurations of EC and H2molecules adsorbed on the of Cu（111）surface（Fig.9）.These surface adsorption energy results are summarized in Table 4.Fig.9（a）and Fig.9（b）show the optimized geometries—the carbonyl O is closer to the Cu（111）surface than the ring O sug‐gesting that the interaction between the carbonyl O and the Cu（111）surface is the main contributor to the adsorption.However，the distances were 0.2747 and 0.3004 nm，respec‐tively，which means that the van Edward force was the main type of interaction between two atoms.That is，the EC molecule was not activated by the Cu（111）.This was confirmed by com‐paring the adsorption energy of two similar configurations（ （a）and（b）） :Configuration a has a weaker binding strength（Eads=–0.921 and–1.021 kcal mol–1）corresponding to a weaker O‐surface interaction.