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- W1969379634 abstract "The adsorption modes and electronic structure of formaldehyde on TiO2(1 1 0) were investigated using the PWDFT method. The η1(O) adsorbed mode has two stable structures: perpendicular to surface plane and tilted along the [1 1 0] direction. The η1(O) tilt geometry is ∼25 kJ/mol more stable than the η1(O) straight geometry. In the case of tilted adsorption, orbital 2b2 of formaldehyde (HOMO; O2px) has considerable overlap with Ti3d states while in the case of perpendicular adsorption, orbital 5a1 (HOMO-2; O2pz) has the strongest overlap. All lower energy adsorbed formaldehyde orbitals have better Ti overlap in the straight configuration, however." @default.
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- W1969379634 date "1983-02-01" @default.
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- W1969379634 title "An infrared study of formate formation and reactivity on TiO2 surfaces" @default.
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- W1969379634 doi "https://doi.org/10.1016/0021-9517(83)90339-1" @default.
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