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Keywords:

  • cluster morphology;
  • density functional calculations;
  • gold;
  • nanocatalysis;
  • redox chemistry
Thumbnail image of graphical abstract

Red ox power! DFT calculations have been used to analyze the adsorption energy of gold on high-valent doped CaO in terms of iono-covalent, redox, and Coulomb contributions (see picture). Surprisingly, the dominant energy contribution originates from redox processes between the dopant and the adsorbate Au, not from the Coulomb interaction of charged species as currently presumed.