First principles study of H2 adsorption on Ni-decorated silicene

• Main Authors: Rojas, Kurt Irvin M., Villagracia, Al Rey C., Narido, Shaira Jehsarine C., Moreno, Joaquin Lorenzo V., Arboleda, Nelson B., Jr.
• Format: text
• Published: Animo Repository 2019
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/836; https://animorepository.dlsu.edu.ph/context/faculty_research/article/1835/type/native/viewcontent
• Institution: De La Salle University

© 2019 IOP Publishing Ltd. 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 H2 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 H2 was an electron donor for the interaction which is another property of a Kubas interaction. For H2 storage application, the initial hydrogen adsorption energy was enough and within the optimal adsorption energy range.