posted on 2022-01-19, 14:07authored byAhmed
O. Elnabawy, Roberto Schimmenti, Ang Cao, Jens K. Nørskov
The
choice of Cu/ZnO/Al2O3 as the industrial
catalyst for methanol synthesis is attributed to the strong metal
support interactions (SMSI), whereby ZnO is reduced to partially cover
the Cu surface, eventually allowing for a favorable synergy between
Cu and the Zn species toward higher activity for methanol synthesis.
Here, we apply density functional theory (DFT) calculations on a simple
atomistic model for the SMSI on Cu(211), screening several oxides
as potential supports/promoters. We discover that only ZnOand,
to a lesser extent, Ga2O3are reducible
to cover the Cu(211) surface only partially, allowing for the modification
of the Cu surface with Zn or Ga atoms, without diluting the Cu sites
necessary for reactants’ activation. Other oxides are either
too stable to be reduced under reaction conditions, or are too readily
reducible into complete wetting of the Cu(211) surface. This work
gives fundamental, rational insight into a catalysis that is well-established
both in scholarly literature and in industrial practice.