Theoretical study of the adsorption of methyl formate on the MgO (100) surface

A density functional theory study was performed to understand the interactions of the methyl formate molecule with the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with a focus on its stability on the substrate, the geometric structure of the system, and the interactions between the molecule and the surface. Two main stable configurations with approximately the same adsorption energy (about 0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, while the second involves the remaining ester group oxygen on the same site. It is important to emphasize that each configuration interacts in different proportions in chemical and physical mechanisms, and with different bond participation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemical descriptors such as overlap population and bond order were employed to supplement the electronic results through a qualitative analysis of the main bonds.