dc.contributor.author | Holec, David | en |
dc.contributor.author | Kostoglou, Nikolaos | en |
dc.contributor.author | Tampaxis, Christos | en |
dc.contributor.author | Babic, Biljana | en |
dc.contributor.author | Mitterer, Christian | en |
dc.contributor.author | Rebholz, Claus | en |
dc.creator | Holec, David | en |
dc.creator | Kostoglou, Nikolaos | en |
dc.creator | Tampaxis, Christos | en |
dc.creator | Babic, Biljana | en |
dc.creator | Mitterer, Christian | en |
dc.creator | Rebholz, Claus | en |
dc.date.accessioned | 2021-01-27T10:17:37Z | |
dc.date.available | 2021-01-27T10:17:37Z | |
dc.date.issued | 2018 | |
dc.identifier.issn | 0257-8972 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/63736 | |
dc.description.abstract | The current paper presents a combined ab initio and experimental study of H2 adsorption on carbon. Adsorption energetics of a H2 molecule on pristine graphene were obtained for various molecule orientations, showing that the perpendicular-to-surface orientation is energetically more preferable (Eads = −0.076eV/H2) than the parallel orientations (Eads ≈−0.071eV/H2). Subsequently, B, Co, Ni, Pd, Pt and Ru substituents of a C atom in graphene were considered, leading to the conclusion that Pt and Ru promote the H2 adsorption by ≈−0.012eV/H2. Pt promotes adsorption in all its neighbouring hexagons, while Ru impact is localised to the position directly above the dopant. Pure, Pt and Ru-doped ordered mesoporous carbon samples were evaluated experimentally for their H2 adsorption performance under a low-pressure regime (up to 1 bar) at cryogenic and room temperatures (i.e., 77 and 298 K, respectively). These experimental measurements indicated that, while the specific area of the metal-decorated carbons is lower than that of the pristine carbon material, the presence of Pt and Ru nanoparticles leads to a slight improvement of the H2 uptake performance at room temperature. | en |
dc.language.iso | en | en |
dc.source | Surface and Coatings Technology | en |
dc.source.uri | http://www.sciencedirect.com/science/article/pii/S0257897218307242 | |
dc.title | Theory-guided metal-decoration of nanoporous carbon for hydrogen storage applications | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1016/j.surfcoat.2018.07.025 | |
dc.description.volume | 351 | |
dc.description.startingpage | 42 | |
dc.description.endingpage | 49 | |
dc.author.faculty | Πολυτεχνική Σχολή / Faculty of Engineering | |
dc.author.department | Τμήμα Μηχανικών Μηχανολογίας και Κατασκευαστικής / Department of Mechanical and Manufacturing Engineering | |
dc.type.uhtype | Article | en |
dc.source.abbreviation | Surface and Coatings Technology | en |
dc.contributor.orcid | Kostoglou, Nikolaos [0000-0002-3821-2063] | |
dc.contributor.orcid | Rebholz, Claus [0000-0001-5124-2948] | |
dc.gnosis.orcid | 0000-0002-3821-2063 | |
dc.gnosis.orcid | 0000-0001-5124-2948 | |