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 electr...