First principles density functional theory calculations were performed to investigate the interaction of hydrogen molecule on Ni-decorated silicene. Ni was found to be stable on the hollow site of silicene as an isolated decoration. The decoration did not change the electronic property of the material. The H-H bond length has increased during its adsorption on Ni-decorated silicene. The H-2 was sufficiently bonded to the material with adsorption energy of 0.4393 eV. Both the bond length elongation and the sufficient bond energy indicate that the phenomenon is of a Kubas interaction. Furthermore, the charge analysis shows that H-2 was an electron donor for the interaction which is another property of a Kubas interaction. For H-2 storage application, the initial hydrogen adsorption energy was enough and within the optimal adsorption energy range.
1.De La Salle Univ, Phys Dept, Taft Ave, Manila 1004, Philippines 2.CENSER, ANIMoS Res Unit, Taft Ave, Manila 1004, Philippines 3.DLSU Sci & Technol Complex, Binan, Laguna, Philippines
Recommended Citation:
Rojas, Kurt Irvin M.,Villagracia, Al Rey C.,Narido, Shaira C.,et al. First principles study of H-2 adsorption on Ni-decorated silicene[J]. MATERIALS RESEARCH EXPRESS,2019-01-01,6(5)