Heterogeneous Catalysts

In this field, we have studied catalytic mechanisms on metallic surfaces. Both periodic and full-atomistic DFT calculations have been used in these studies. The role of different factors, such as the adsorption of reactive species or the surface defects, on the performance of the catalyst have been analysed in detail. Brönsted−Evans−Polanyi type relationships have been also analysed, which show that the adsorption energy of atomic oxygen on a given metallic surface provides an excellent descriptor of the activation energy. This allows the screening of a large number of metallic and bimetallic systems in a simple way.

Catalytic processes studied

  • Activation of chiral gold surfaces by the adsorption of atomic and molecular oxygen
  • Oxidation of CO on the Au(321) surface
  • Dissociation of NO on the Au(321) surface
  • Oxidation and reduction of NO on the Au(321) surface
  • Water Gas Shift (WGS) reaction on the Cu(321) and Au(321) surfaces
  • CO methanation mechanism on bimetallic surfaces
  • NO reduction with CO on Au(321) surface

Relevant Publications