Density functional calculation of H2O molecules adsorption on AgI(001) surface

J.A. ZÚÑIGA; H.K. NARRO; J.P. MARTÍNEZ MANNO; T. DURAN; R. DEMATTE; J. HUESPE; A.V. GIL REBAZA

La Plata

Workshop; X Workshop on Novel Methods for Electronic Structure Calculations; 2023

The research of such systems is of significant interest, particularly in industries like viticulture,which includes the growing of grapes for wine production. Inviticulture, the economic implicationsof both public and private “anti-hail” programs are substantial. This is especially relevant in theprovince of Mendoza-Argentina, where cloud seeding measures are employed to safeguard cropsfrom being damaged by hail. Consequently, the study of systems like AgI-H2O contributes to ourunderstanding of high-impact materials relevant to these agricultural practices.In the present study, we conducted a series of ab initio calculations within the framework of DensityFunctional Theory (DFT) to investigate the adsorption of H2O molecules on the (001) AgI surface.We solved the Kohn-Sham self-consistent equation using theplane-wave and pseudopotential method,specifically the QuantumEspresso software. The exchange-correlation part of our calculations wasdescribed using the PBE parametrization of the General Gradient Approximation (PBE-GGA).We determined the preferential site for adsorption, as wellas the adsorption energy and lateralinteraction energy between H2O molecules at different coverage levels. These parameters are essentialfor studying dynamic processes such as Thermal Programmed Desorption (TPD) using kinetic MonteCarlo simulations.