Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study.
Partial hydrogenation of acrolein, the simplest α,β-unsaturated aldehyde, is not only a model system to understand the selectivity in heterogeneous catalysis, but also technologically an important reaction. In this work, the reaction on Pt(211) and Au(211) surfaces is thoroughly investigated using density functional theory calculations. The formation routes of three partial hydrogenation products, namely propenol, propanal and enol, on both metals are studied. It is found that the pathway to produce enol is kinetically favoured on Pt while on Au the route of forming propenol is preferred. Our calculations also show that the propanal formation follows an indirect pathway on Pt(211). An energy decomposition method to analyze the barrier is utilized to understand the selectivities at Pt(211) and Au(211), which reveals that the interaction energies between the reactants involved in the transition states play a key role in determining the selectivity difference.
State Key Laboratory of Chemical Engineering, Center for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science & Technology, Shanghai 200237, China.
Bo
B
Yang
Dong
D
Wang
Xue-Qing
XQ
Gong
P
P
Hu