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• W2045622088 endingPage "4821" @default.
• W2045622088 startingPage "4813" @default.
• W2045622088 abstract "A spin-polarized density functional theory calculation was carried out to study the adsorption of NHx species (x = 1−3) on a TiO2 anatase (101) surface with and without hydroxyl groups by using first-principles calculations. It was found that the present hydroxyl group has the effect of significantly enhancing the adsorption of monodentate adsorbates H2N−Ti(a) compared to that on a bare surface. The nature of the interaction between the adsorbate (NHx) and the hydroxylated or bare surface was analyzed by the Mulliken charge and density of states (DOS) calculations. This facilitation of NH2 is caused by the donation of coadsorbed H filling the nonbonding orbital of NH2, resulting in an electron gain in NH2 from the bonding. In addition, the upper valence band, which originally consisted of the mixing of O 2p and Ti 3d orbitals, has been broadened by the two adjacent H 1s and NH2 σyb orbitals joined to the bottom of the original TiO2 valence band. The results are important to understand the OH effect in heterogeneous catalysis." @default.
• W2045622088 created "2016-06-24" @default.
• W2045622088 creator A5005359482 @default.
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• W2045622088 date "2010-02-05" @default.
• W2045622088 modified "2023-10-18" @default.
• W2045622088 title "Role of Hydroxyl Groups in the NH_<i>x</i> (<i>x</i> = 1−3) Adsorption on the TiO₂ Anatase (101) Surface Determined by a First-Principles Study" @default.
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• W2045622088 doi "https://doi.org/10.1021/la903586u" @default.
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