Theoretical investigation of decarbonylation mechanism of furfural on Pd (111) and M/Pd(111)(M = Ru, Ni, Ir) surfaces

In this paper, decarbonylation of furfural on the surface of Pd(111) and M/Pd(111) (M =Ru,Ni,Ir) has been studied by DFT calculation. The adsorption energy, activation energy and reaction energy of decarbonylation of furfural on different metal surface were calculated and compared. The decarbonylation mechanism of furfural on the surfaces of Pd(111), Ni/Pd(111), Ru/Pd(111) and Ir/Pd(111) was discussed from two reaction routes and four elementary reactions. It is found that the energy of C4H3O* +H*-> C4H4O is the highest, which is the rate determining step. The difference between the two reaction paths of the four catalysts shows that bimetallic catalyst can lower the activation energy of each reaction step more than single metal catalyst. Compared with the other three metals, on Ir/Pd(111) surface, all the reactions are exothermic with low activation energy. It is suggested that Ir/Pd(111) may be the best catalyst for decarbonylation of furfural.