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• W1995487731 endingPage "3074" @default.
• W1995487731 startingPage "3063" @default.
• W1995487731 abstract "Density functional theory has been applied to an ab initio study of the molecular and the dissociative adsorption of dimethyl methylphosphonate (DMMP) on TiO2. Rutile (110)-(1 × 1) and anatase (101)-(1 × 1) surfaces, free of defects and of OH, have been modeled using two-dimensionally periodic slabs (2-DPS) and also clusters with unsaturated edge atoms terminated with pseudohydrogen. Molecular adsorption occurs via the formation of a Ti5c···O═P dative bond at unsaturated, 5-fold-coordinated Ti surface sites. C−H···O bonds between CH3 groups and surface O atoms also contribute, but dative bonding between methoxy O atoms and Ti5c sites has no significant effect. In 2-DPS calculations, all TiO2 surfaces considered give about the same adsorption energy (ΔEads) for molecular adsorption. There does, however, appear to be a small variation among the different substrates whereby ΔEads increases with surface energy. Two spectroscopic signatures of molecular adsorption have been computed. One is a shift of −70 cm−1, relative to the gas-phase value, in the ν(P═O) stretching frequency, and the other is a shift of 0.5 eV to higher binding energy, relative to the gas-phase value, of the molecular HOMO. Several hypothetically possible products have been considered for the first step in dissociative adsorption. The most favorable is a (CH3)(CH3O)P(−O−)2 bridge between two Ti5c sites together with a CH3 bonded to the O atom of a (Ti−)2O2c site. This model is consistent with experimental results for DMMP adsorption on OH-free rutile (110) surfaces. On all TiO2 surfaces considered, dissociative adsorption is more exothermic than molecular adsorption. In 2-DPS calculations, ΔEads for dissociative adsorption is essentially the same for rutile (110) and anatase (101), but is smaller than that for anatase (010). The cluster models give results that are generally consistent with those of 2-DPS models; however, ΔEads is somewhat overestimated in the cluster calculations." @default.
• W1995487731 created "2016-06-24" @default.
• W1995487731 creator A5084431581 @default.
• W1995487731 date "2010-02-04" @default.
• W1995487731 modified "2023-10-14" @default.
• W1995487731 title "Ab Initio Study of the Interaction of Dimethyl Methylphosphonate with Rutile (110) and Anatase (101) TiO₂Surfaces" @default.
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• W1995487731 doi "https://doi.org/10.1021/jp9098304" @default.
• W1995487731 hasPublicationYear "2010" @default.
• W1995487731 type Work @default.

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