Ca and K decorated germanene as hydrogen storage: An ab initio study

© 2018 Hydrogen Energy Publications LLC The hydrogen storage capacity and performance of Ca and K decorated germanene were studied using density functional theory calculation. The Ca and K adatoms were found to be sufficiently bonded to the germanene without clustering at the hollow site. Further in...

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Main Authors: Rojas, Kurt Irvin M., Villagracia, Al Rey C., Moreno, Joaquin Lorenzo, David, Melanie, Arboleda, Nelson B.
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Published: Animo Repository 2018
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/840
https://animorepository.dlsu.edu.ph/context/faculty_research/article/1839/type/native/viewcontent
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-18392023-01-11T04:14:27Z Ca and K decorated germanene as hydrogen storage: An ab initio study Rojas, Kurt Irvin M. Villagracia, Al Rey C. Moreno, Joaquin Lorenzo David, Melanie Arboleda, Nelson B. © 2018 Hydrogen Energy Publications LLC The hydrogen storage capacity and performance of Ca and K decorated germanene were studied using density functional theory calculation. The Ca and K adatoms were found to be sufficiently bonded to the germanene without clustering at the hollow site. Further investigation has shown an ionic bonding is apparent based on the charge density difference and Bader charge analysis. Upon adsorption of H2 on the decorated germanene, it was found that the Ca and K decorated systems could adsorb 8 and 9 H2 molecules, respectively. The adsorption energies of H2 molecules were within the Van der Waals energy (400–435 meV), suggesting weak physisorption. The charge density profile revealed that the electron of H2 moved toward the adatom decoration without leaving the local region of H2. This suggests that a dipole-dipole interaction was apparent and consistent with the energy range found. Finally, the gravimetric density obtained from the adsorption of H2 on the decorated germanene shows that this material is a potential for H2 storage media. 2018-03-01T08:00:00Z text text/html https://animorepository.dlsu.edu.ph/faculty_research/840 https://animorepository.dlsu.edu.ph/context/faculty_research/article/1839/type/native/viewcontent Faculty Research Work Animo Repository
institution De La Salle University
building De La Salle University Library
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country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
description © 2018 Hydrogen Energy Publications LLC The hydrogen storage capacity and performance of Ca and K decorated germanene were studied using density functional theory calculation. The Ca and K adatoms were found to be sufficiently bonded to the germanene without clustering at the hollow site. Further investigation has shown an ionic bonding is apparent based on the charge density difference and Bader charge analysis. Upon adsorption of H2 on the decorated germanene, it was found that the Ca and K decorated systems could adsorb 8 and 9 H2 molecules, respectively. The adsorption energies of H2 molecules were within the Van der Waals energy (400–435 meV), suggesting weak physisorption. The charge density profile revealed that the electron of H2 moved toward the adatom decoration without leaving the local region of H2. This suggests that a dipole-dipole interaction was apparent and consistent with the energy range found. Finally, the gravimetric density obtained from the adsorption of H2 on the decorated germanene shows that this material is a potential for H2 storage media.
format text
author Rojas, Kurt Irvin M.
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
David, Melanie
Arboleda, Nelson B.
spellingShingle Rojas, Kurt Irvin M.
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
David, Melanie
Arboleda, Nelson B.
Ca and K decorated germanene as hydrogen storage: An ab initio study
author_facet Rojas, Kurt Irvin M.
Villagracia, Al Rey C.
Moreno, Joaquin Lorenzo
David, Melanie
Arboleda, Nelson B.
author_sort Rojas, Kurt Irvin M.
title Ca and K decorated germanene as hydrogen storage: An ab initio study
title_short Ca and K decorated germanene as hydrogen storage: An ab initio study
title_full Ca and K decorated germanene as hydrogen storage: An ab initio study
title_fullStr Ca and K decorated germanene as hydrogen storage: An ab initio study
title_full_unstemmed Ca and K decorated germanene as hydrogen storage: An ab initio study
title_sort ca and k decorated germanene as hydrogen storage: an ab initio study
publisher Animo Repository
publishDate 2018
url https://animorepository.dlsu.edu.ph/faculty_research/840
https://animorepository.dlsu.edu.ph/context/faculty_research/article/1839/type/native/viewcontent
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