Estudo in-silico da adsorção do CO2 em superfície de TiO2 (001) anatase

Abstract

Due to the increase in anthropogenic gases, especially carbon dioxide (CO₂), there is a desirable need to develop new technologies to contain this gas. In this context, an in silico study of the 001 surface of titanium dioxide (TiO₂) in its anatase phase with the CO₂ molecule was carried out. The main objective of this research was to evaluate the magnitude of the interaction force between the surface and the perpendicular CO₂. For this, the Quantum ESPRESSO (QE) program was used, employing the Density Functional Theory (DFT) and the GGA-PBEsol functional. In this research, the total energy, adsorption energy and charge difference density (CDD) were analyzed. In addition, the influence of the Hubbard correction for the isolated surface and the van der Walls forces for the interactive TiO2 (001)-CO2 system were evaluated. According to the results obtained, it was observed that the lowest adsorption energy (-0.084 eV) corresponds to a distance of 3.069 Å, presenting a physisorption type adsorption, and a total energy of -34320.935 eV. The CDD demonstrated the charge density distribution for all distances proposed in this work. Therefore, it can be concluded that the perpendicular position presents an attractive force when exposed to the surface of TiO2 (001) anatase.