Effect of hydrocarbon chain length and cyclization on the adsorption strength of unsaturated hydrocarbons on Pt/3d bimetallic surfaces

Monolayer bimetallic surfaces: Experimental and theoretical studies of trends in electronic and chemical properties

“…The binding energy of benzene has been calculated on several Pt-3d-Pt(111) and 3d-Pt(111) surfaces [140]. Similar to the trends observed for linear and cyclic alkenes described earlier, benzene adsorb more weakly on the Pt-3d-Pt (111) subsurface structures than on Pt (111) or the corresponding 3d-Pt(111) surface structures.…”

“…The weaker binding energy of cyclohexene on the subsurface Pt-Ni-Pt(111) structure is confirmed by DFT calculations [140], as shown in Fig. 40.…”

“…This is consistent with the trends discussed earlier for the binding energies of atomic H, atomic O, and ethylene on the corresponding surface and subsurface structures. DFT calculations of the binding energies have also been performed for 1-hexene on these MBS structures, which reveal similar trends as for 1-butene [140].…”

“…Fig. 36 for several subsurface Pt-3d-Pt (111) and surface 3d-Pt (111) structures [140]. Two separate trends can be observed between the binding energy and d-band center, one for the Pt-3d-Pt (111) and Pt(111) where the surface atoms are Pt, and another one for 3d-Pt (111) where the surface layer is 3d metals.…”

“…DFT calculations of 1-butene binding energies versus the surface d-band center for several single crystal and bimetallic systems (from[140]). …”