@misc{WirthNeumannAntoniettietal.2014,
  author    = {Wirth, Jonas and Neumann, Rainer and Antonietti, Markus and Saalfrank, Peter},
  title     = {Adsorption and photocatalytic splitting of water on graphitic carbon nitride},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-74391},
  pages     = {15917 -- 15926},
  year      = {2014},
  abstract  = {Graphitic carbon nitride, g-C₃N₄, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C₃N₄ by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H⁺ reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H₂ production O₂ evolution is only possible in the presence of oxidation cocatalysts.},
  language  = {en}
}
@article{WirthNeumannAntoniettietal.2014,
  author    = {Wirth, Jonas and Neumann, Rainer and Antonietti, Markus and Saalfrank, Peter},
  title     = {Adsorption and photocatalytic splitting of water on graphitic carbon nitride},
  series = {physical chemistry, chemical physics : PCCP},
  volume    = {2014},
  journal   = {physical chemistry, chemical physics : PCCP},
  number    = {16},
  issn      = {1463-9076},
  doi       = {10.1039/c4cp02021a},
  pages     = {15917 -- 15926},
  year      = {2014},
  abstract  = {Graphitic carbon nitride, g-C₃N₄, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C₃N₄ by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H⁺ reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H₂ production O₂ evolution is only possible in the presence of oxidation cocatalysts.},
  language  = {en}
}
@misc{EhlertHolzweberLippitzetal.2016,
  author    = {Ehlert, Christopher and Holzweber, Markus and Lippitz, Andreas and Unger, Wolfgang E. S. and Saalfrank, Peter},
  title     = {A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-394417},
  pages     = {8654 -- 8661},
  year      = {2016},
  abstract  = {In Near Edge X-Ray Absorption Fine Structure (NEXAFS) spectroscopy X-Ray photons are used to excite tightly bound core electrons to low-lying unoccupied orbitals of the system. This technique offers insight into the electronic structure of the system as well as useful structural information. In this work, we apply NEXAFS to two kinds of imidazolium based ionic liquids ([CnC1im]+[NTf2]- and [C4C1im]+[I]-). A combination of measurements and quantum chemical calculations of C K and N K NEXAFS resonances is presented. The simulations, based on the transition potential density functional theory method (TP-DFT), reproduce all characteristic features observed by the experiment. Furthermore, a detailed assignment of resonance features to excitation centers (carbon or nitrogen atoms) leads to a consistent interpretation of the spectra.},
  language  = {en}
}