H2S adsorption on hexagonal boron nitride: A DFT study

Graphene-like nanostructures such as graphene oxide and hexagonal boron nitride (h-BN) sheet have attracted significant attention because of their potential use for electronic nanodevices and biosensors. Among these materials, h-BN sheet structure is a type of semiconductor material with a wide band gap, which possesses a two-dimensional hexagonal. The peeling of monolayer h-BN was recently realized in experiments, making the application and study on this material more attractive. One potential application is for gas capture and storage [1-2].In this study we examine adsorption mechanism of H2S gas molecule on h-BN sheet by using density functional theory (DFT) at B3LYP functional along with 6-31G** basis set as implemented in the Gaussian 03 program package. The interaction energy and geometry parameters of all studied configurations (see Fig. 1) have been systematically explored. It is found that the H2S molecule presents weak physisorption on the nanosheet surface. The theoretical results indicate that adsorption energy for the studied complexes varies from -4.20 to -0.26 kJ/mol and the most stable configuration is configuration D.