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Search Results for Collection: Chemical and Bioprocess Engineering Research Collection
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(Springer, 2011)This paper investigates the thermodynamics of gas-phase CO2 cascade uptake-reactions in the form of carbonate or methoxycarbonate anions in the host cavity of various dinuclear octa-azacryptates of m-CH2C6H4CH2 and ...
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(ACS Publications, 2009-04-20)The electronic properties and photocatalytic activity of S and/or Bi-doped anatase TiO2 are investigated by first-principles density functional theory calculations. For S-doped TiO2, S 3p states locate above the top of the ...
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(Elsevier, 2009-07-29)The electronic properties and photocatalytic activity of X (N, C) / transition metal (TM=Ta, Hf, Fe) – codoped anatase TiO2 have been investigated using density functional theory. It was found that only the (N, Ta)-codoping ...
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(American Institute of Physics, 2009-04-02)The electronic properties and photocatalytic activity of nitrogen (N) and/or tungsten (W)-doped anatase are calculated using density functional theory. For N-doping, isolated N 2p states above the top of the valence band ...
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(Taylor and Francis, 2010-06)The structural and electronic properties of rutile and anatase, and the influence of both mono- and co-doping, have been studied using Density Functional Theory. Ge-doped anatase and rutile exhibit different band gap-narrowing ...
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(ACS Publications, 2009-09-15)The structural, energetic and electronic properties of various S doping configurations by substitution and adsorption at the rutile TiO2 (110) surface have been investigated by first-principles density functional theory ...
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(American Chemical Society, 2010-08-19)The origin of the experimentally observed band gap narrowing and red-shift of the adsorption edge of cubic In2O3 induced by C doping has been investigated using density functional theory calculations. We have compared the ...
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(Elsevier, 2010-10-08)The energetic and electronic properties of F and/or Zr-doped anatase TiO2 are investigated by first-principles calculations. For F-doping, reduced Ti3+ ions are formed and Ti orbitals lie slightly below the conduction band, ...
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(Wiley, 2010-08-23)The energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including replacement of Ti by V in the absence and presence of oxygen vacancies and the presence ...
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(RSC publishing, 2011-06-23)Using Time-Dependent Density Functional Theory (TD-DFT), we have investigated the optical properties of dye-sensitized solar cells (DSSCs) comprised of TiO2 nanoparticle sensitized with two coumarins, namely, NKX-2311 and ...