Theoretical study on adsorption and dissociation of Li3BO3 and LiBO2 molecules on Zr(0001)

In this work, the geometric structure, the Mulliken population, the partial densities of states, and the electron density difference were used to study the adsorption characteristics and binding strength of Li3BO3 and LiBO2 on Zr matrix using the first principle approach of density functional theory (DFT). As a consequence, when the Li3BO3 and LiBO2 react on the Zr matrix, hybrid peaks form, and new bonds are formed between the surface molecules and the substrate. Meanwhile, the vertical molecule has a substantial impact on electron movement between adsorbs and the matrix. The interaction energy between two molecules and the Zr surface in turn is LiBO2 > Li3BO3, demonstrating that LiBO2 has the most influence on the Zr surface.