Dominguez Garcia, Adriel
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Dominguez Garcia, Adriel
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Dominguez Garcia, Adriel
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Item type:Publication, Density functional approaches for the interaction of metal oxides with small molecules(2014-05-07); ; ; The density functional tight-binding (DFTB) and time-dependent DFTB (TD-DFTB) methods are here extended. The incorporation of one-center exchange-like terms in the expansion of multicenter integrals leads to a DFTB scheme in which the fluctuation of the dual density matrix is treated self-consistently. This formalism improves upon hydrogen bond energies of neutral, protonated and hydroxide water clusters as well as of methylimidazole-water complexes. An analogous correction for TD-DFTB leads to marked qualitative and quantitative improvements over the original method. These formalisms are employed to investigate the structural and optical properties of titanium dioxide complexed with nitric oxide and acetaldehyde. Additionally, density functional theory (DFT) and DFTB are employed to investigate the structural and electronic properties of the interfaces between zinc oxide and several organic molecules.doctoral thesis330 148 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, NO Degradation on the Anatase TiO2 (001) Surface in the Presence of Water(American Chemical Society, 2022-10-10); ; ; ; Nitric oxide (NO) is known to degrade to nitric acid (HNO3) on anatase TiO2 facets under visible light irradiation in the presence of water. However, the exact role that water plays in this photoreaction is not fully understood. By employing the density functional theory (DFT) and time-dependent density functional tight binding (TD-DFTB), we show the viability of two suggested degradation pathways involving water. Both reaction pathways are triggered by a charge transfer excitation from the NO molecule to the TiO2 surface. In one of them, NO interacts with dissociated water molecules adsorbed on the surface to form HONO+, whereas for the second pathway, NO is oxidized to NO2+ by capturing one oxygen atom from the substrate. Both HONO and NO2 are known byproducts in the photodegradation of NO, which further react with adsorbed water to finally produce HNO3. We also demonstrate by means of nudged elastic band calculations that these reactions are unlikely to happen without illumination.journal articleBand:126Heft:4183 48