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

Abstract

A density functional theory study was performed to understand the interactions of the methyl formate moleculewith the MgO (100) surface. In this context, the adsorption mechanisms of the molecule were investigated, with afocus on its stability on the substrate, the geometric structure of the system, and the interactions between themolecule and the surface. Two main stable configurations with approximately the same adsorption energy (about0.47 eV) were found. The first configuration involves the oxygen of the carbonyl group on the Mg top site, whilethe second involves the remaining ester group oxygen on the same site. It is important to emphasize that eachconfiguration interacts in different proportions in chemical and physical mechanisms, and with different bondparticipation. To comprehensively understand these phenomena, a systematic study was conducted, incorporating energy calculations, density of states, and charge and density difference analyses. Furthermore, chemicaldescriptors such as overlap population and bond order were employed to supplement the electronic resultsthrough a qualitative analysis of the main bonds.