Metal–Support Interactions in Heterogeneous Catalysis: DFT Calculations on the Interaction of Copper Nanoparticles with Magnesium Oxide

Oxide supports play
an important role in enhancing the
catalytic
properties of transition metal nanoparticles in heterogeneous catalysis.
How extensively interactions between the oxide support and the nanoparticles
impact the electronic structure as well as the surface properties
of the nanoparticles is hence of high interest. In this study, the
influence of a magnesium oxide support on the properties of copper
nanoparticles with different size, shape, and adsorption sites is
investigated using density functional theory (DFT) calculations. By
proposing simple models to reduce the cost of the calculations while
maintaining the accuracy of the results, we show using the nonreducible
oxide support MgO as an example that there is no significant influence
of the MgO support on the electronic structure of the copper nanoparticles,
with the exception of adsorption directly at the Cu–MgO interface.
We also propose a simplified methodology that allows us to reduce
the cost of the calculations, while the accuracy of the results is
maintained. We demonstrate in addition that the Cu nanowire model
corresponds well to the nanoparticle model, which reduces the computational
cost even further.