Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study
On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-03-01
|
| Series: | C |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2311-5629/6/1/16 |
| _version_ | 1828521618646761472 |
|---|---|
| author | Dominik Gehringer Thomas Dengg Maxim N. Popov David Holec |
| author_facet | Dominik Gehringer Thomas Dengg Maxim N. Popov David Holec |
| author_sort | Dominik Gehringer |
| collection | DOAJ |
| description | On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko−Scheffler (TS) correction to study the influence of vacancy and Stone−Wales defects in graphene on the physisorption of the hydrogen molecule. Furthermore, we investigate a large-angle (1,0) grain boundary as well as the adsorption behaviour of Penta-Octa-Penta (POP)-graphene. |
| first_indexed | 2024-12-11T19:52:03Z |
| format | Article |
| id | doaj.art-d51bd35319f74c3ab4307ca777e28ba1 |
| institution | Directory Open Access Journal |
| issn | 2311-5629 |
| language | English |
| last_indexed | 2024-12-11T19:52:03Z |
| publishDate | 2020-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | C |
| spelling | doaj.art-d51bd35319f74c3ab4307ca777e28ba12022-12-22T00:52:45ZengMDPI AGC2311-56292020-03-01611610.3390/c6010016c6010016Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT StudyDominik Gehringer0Thomas Dengg1Maxim N. Popov2David Holec3Department of Materials Science, Montanuniversität Leoben, Franz-Josef-Straße 18, A-8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, A-8700 Leoben, AustriaMaterials Center Leoben Forschung GmbH, Roseggerstraße 12, A-8700 Leoben, AustriaDepartment of Materials Science, Montanuniversität Leoben, Franz-Josef-Straße 18, A-8700 Leoben, AustriaOn a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko−Scheffler (TS) correction to study the influence of vacancy and Stone−Wales defects in graphene on the physisorption of the hydrogen molecule. Furthermore, we investigate a large-angle (1,0) grain boundary as well as the adsorption behaviour of Penta-Octa-Penta (POP)-graphene.https://www.mdpi.com/2311-5629/6/1/16hydrogen storagephysisorptiondensity functional theoryvan der waals correctioncarbon nanostructuresdefects |
| spellingShingle | Dominik Gehringer Thomas Dengg Maxim N. Popov David Holec Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study C hydrogen storage physisorption density functional theory van der waals correction carbon nanostructures defects |
| title | Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study |
| title_full | Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study |
| title_fullStr | Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study |
| title_full_unstemmed | Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study |
| title_short | Interactions between a H<sub>2</sub> Molecule and Carbon Nanostructures: A DFT Study |
| title_sort | interactions between a h sub 2 sub molecule and carbon nanostructures a dft study |
| topic | hydrogen storage physisorption density functional theory van der waals correction carbon nanostructures defects |
| url | https://www.mdpi.com/2311-5629/6/1/16 |
| work_keys_str_mv | AT dominikgehringer interactionsbetweenahsub2submoleculeandcarbonnanostructuresadftstudy AT thomasdengg interactionsbetweenahsub2submoleculeandcarbonnanostructuresadftstudy AT maximnpopov interactionsbetweenahsub2submoleculeandcarbonnanostructuresadftstudy AT davidholec interactionsbetweenahsub2submoleculeandcarbonnanostructuresadftstudy |