Theoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO₂.

ABSTRACT: In this paper, density functional theory (DFT) was performed to study the adsorption properties of ornidazole on anatase TiO₂(101) and (001) crystal facets under vacuum, neutral and acid-base conditions. We calculated the adsorption structure of ornidaozle on the anatase TiO₂ surface, optimal adsorption sites, adsorption energy, density of states, electronic density and Milliken atomic charge under different conditions. The results show that when the N(3) atom on the imidazole ring is adsorbed on the Ti(5) atom, the largest adsorption energy and the most stable adsorption configuration could be achieved. According to the analysis of the adsorption configuration, we found that the stability of C(2)-N(3) bond showed a weakening trend. The adsorption wavelengths of the e

SUBMITTER: Tan R 

PROVIDER: S-EPMC6659643 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature