Mechanism of selective hydrogenation of cinnamaldehyde on Ni-Pt(111) with different structures: A comparative study

The mechanism of incomplete hydrogenation of cinnamaldehyde (CAL) on NiPtPt(1 1 1) and PtNiPt(1 1 1) surfaces were studied and compared with N(1 1 1). The calculation results show that CAL has a high energy barrier for the hydrogenation of O-1 on NiPtPt(1 1 1) surface, and preferentially hydrogenate C-4 atom to produce the MS4 intermediate, and then hydrogenate C-3 or O-1 to produce phenylpropanal (HCAL) or phenylpropenol (ENOL). CAL is relatively easy to hydrogenate C = O to obtain cinnamyl alcohol (COL) on PtNiPt(1 1 1). The activation energy required for each elementary reaction is lower than that of N(1 1 1) surface. Doping of Ni changes the catalytic performance for CAL hydrogenation.