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The adsorption behavior, decarbonylation and hydrogenation reaction mechanisms of furfural on best Pd/Cu(111) bimetallic model were investigated by density functional theory method. The results show that the initial adsorption at O3-Pd-top and O7-Cu-hcp site is most stable, with the adsorption energy of 73.4 kJ/mol. On the Pd/Cu(111) bimetallic surface, decarbonylation reaction of furfural is more...
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