Ethanol adsorption
A very first part of the overall mechanism is the conversion of ethanol
into acetaldehyde, which starts with the adsorption of ethanol on the
cluster. Ethanol adsorption on the MgO surface was investigated by
Branda et al .[45] using an embedded cluster
model approach. The authors considered four different absorption sites:
terrace, edge, O-apical, and Mg-apical; their positions on the MgO (100)
surface are described in Fig. 3. According to their results, the
absorption energy becomes stronger in the following order: terrace
< edge < O-apical < Mg-apical.