DFT and Microkinetic Study of Acetylene Transformation on Pd(111), M(111) and PdM(111) Surfaces (M=Cu, Ag, Au)

Density functional calculations and microkinetic simulations were performed the transformation network of acetylene on Pd(111), M(111) and PdM(111) (M=Cu, Ag, Au) surfaces. It is demonstrated that the adsorption energies on...