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1) compared to Pt (111) surface, the H atoms are more easily from the Pd(111) surface into the sub surface, but also from H atoms from the Pd (111)sub surface and return to the surface of the barrier is high. The calculation result of NEB that pressure is higher in normal temperature and the absence of hydrogen, Pd (111) and Pt (111) surface may have a sub surface H atoms on Pd (111), but the more likely.
2) trans 1,3- butadiene and butene in 1- Pt (111) and Pd (111) surface adsorption energy increases coverage and reduces, in Pd (111) surfacereduces the tendency is more significant. Trans 1,3- butadiene and butenein 1- Pt (111) and Pd (111) surface adsorption and adsorption can besigma PI, trans 1,3- butadiene in two kinds of the metal surface of themost stable adsorption are 4 sigma adsorption model, the most stable adsorption in the two metal surfaces of butadiene were 2 sigma adsorption mode.
3) trans 1,3- butadiene and butene adsorption on Pt and Pd two kinds ofmetal surface geometric structure parameters show that the smaller thedistance and combined with the Pt surface, and the adsorption on Pt surface can be small. Causes of this abnormal phenomenon is of Pt metalatom distance is bigger than Pd, the adsorption of molecules on the Ptsurface deformation can be a greater. On the adsorption decompositionshows that interaction of adsorbed species and the metal Pt surface canmore.
4) sub surface H atoms increases the metal Pt and Pd surface work function, thus reducing the C4 olefin in the adsorption of two kinds ofmetal surface can.
5) sub surface H atoms significantly reduces the interaction of 1,3- and 1- butene and butadiene Pd surface energy and adsorption energy, leading to 1,3- butadiene partial hydrogenation product 1- butene easily from themetal Pd surface desorption and will not be further hydrogenated tobutane. PDOS analysis confirmed that even in the presence of subsurfaceH atoms in metals, metal atoms 1,3- butadiene and butene and 1- Pt surface still can form strong chemical bond, which makes the product of hydrogenation of 1- butene to desorbing from the Pt surface. So that thesub surface H atoms is prompted butadiene hydrogenation reaction with different selectivity in the Pt and Pd surfaces.