Estudio computacional comparativo de la adsorción de ácido fórmico y etanol sobre CaO(001)

VALERIA ORAZI, PABLO BECHTHOLD, JORGE M. MARCHETTI, ESTELA GONZÁLEZA, PAULA JASEN, Y ALFREDO JUAN

Congreso; MECOM 2022 - XXXVIII Congreso Argentino de Mecánica Computacional; 2022

In this work, the results of the adsorption processes of ethanol and formic acid moleculeson the surface of Calcium Oxide (001) are compared. Both studies are carried out through computationalsimulation, using the Vienna ab Initio simulation package (VASP) which is based on the density functionaltheory (DFT), Van der Waals corrections have also been added in both systems. Our calculationsfor ethanol reveal that the process occurs with an adsorption energy of -1.14 eV at the most favourablesite. While the adsorption energy for the most stable final configuration of the formic acid molecule onthe surface reaches -2.38 eV. The adsorption of the molecule with the surface, in both cases, takes placethrough the interaction of molecular hydrogen with an oxygen on the surface, and of the oxygens of themolecules with the Ca atoms on the surface.