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- W2041307723 abstract "• The most favorable site is a bridge Co Co with an adsorption energy of −0.37 eV. • H-tilt angles for benzene are 17° one Pt center and 30° on a Co center. • The C C and C H bonding increase while metal metal bonds decrease after adsorption. • The calculated vibrational frequencies show a red-shift compared to gas-phase. Adsorption benzene on PtCo(1 1 1) surface at low coverage is investigated using density functional theory calculations. We have investigated the PtCo FCT alloy surface with a uniform distribution and two-benzene orientation on the surface. It was found that the most favorable site is a Co Co bridge with an adsorption energy of −0.37 eV. A large buckling for the first Co and Pt atoms on the surface layers and a 17–30° H-tilt angles are found. The bonding analysis indicates that C C and C H bonding increase while Pt Pt, Co Co and Pt Co decrease 13.2, 73 and 33%, respectively, after adsorption benzene. The vibrational frequencies of adsorbed benzene were also calculated." @default.
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- W2041307723 date "2013-10-01" @default.
- W2041307723 modified "2023-10-10" @default.
- W2041307723 title "Benzene adsorption on PtCo(111): A DFT study" @default.
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- W2041307723 doi "https://doi.org/10.1016/j.apsusc.2013.04.095" @default.
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