We present a density-functional-theory (DFT) study of the reactivity towards CO oxidation of
Au nanoparticles supported by MgO (100). We model two geometrical aspects of the Au …

We present a small review of recent density-functional-theory (DFT) studies of the reactivity
towards CO oxidation of supported Au nano-particles. The possible structure of the …

With the use of first-principles simulations, low barrier CO oxidation reactions are predicted
to occur via a Langmuir− Hinshelwood or an Eley− Rideal mechanism, on two-dimensional …

The oxidation of CO at MgO supported gold aggregates is studied by means of density
functional theory calculations. In addition to serving as a structural promoter holding the gold …

Density-functional theory has been used to study the CO oxidation reaction at model
Au/MgO catalysts modified by either Na (an electron donor) or Cl (an electron acceptor) …

Photoemission, thermal desorption spectroscopy and density-functional calculations were
used to study the chemistry of SO2 on Au nanoparticles supported on MgO (100). The heat …

Catalyst deactivation mechanisms on MgO-supported Au6 clusters are studied for the CO
oxidation reaction via first-principle kinetic Monte Carlo simulations and shown to depend on …

Focusing on size-selected gold clusters consisting of up to 20 atoms, that is, in the size
regime where properties cannot be obtained from those of the bulk material through scaling …

A wet chemical preparation of MgO with the (111) facet as the primary surface has recently
been reported and with alternating layers of oxygen anions and magnesium cations, this …

Density functional theory is used to investigate CO oxidation over an ultrathin MgO film
supported on Ag (100). O2 is found to be activated on MgO/Ag (100) whereas CO is only …