@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}
}