| Author(s) |
Kim, Joohee
Kim, Heeyoung
Kim, Jongdeok
Bae, Hyeonhu
Singh, Amit
Hussain, Tanveer
Lee, Hoonkyung
|
| Publication Date |
2023
|
| Abstract |
<p>We performed first-principles calculations to investigate hydrogen (H<sub>2</sub>) storage properties of bare and calcium (Ca)-decorated polygon-graphenes, i.e., biphenylene and ψ-graphene monolayers consisting of polygons, from tetragons to octagons. In pristine forms, both biphenylene and ψ-graphene bind H<sub>2</sub> weakly. However, upon Ca doping, biphenylene adsorbed up to five H<sub>2</sub> molecules regardless of polygonal sites, whereas ψ-graphene anchored up to six and five H<sub>2</sub> molecules to pentagonal and heptagonal sites, respectively. In all the cases, the H<sub>2</sub> binding energy was ~0.30 eV, enabling reversible room-temperature H<sub>2</sub> storage. The H<sub>2</sub> storage capacity can reach ~6.8 and ~4.2 wt % for Ca-decorated biphenylene and ψ-graphene, respectively. Using equilibrium thermodynamics, we showed the adsorption and desorption of H<sub>2</sub> at 300 and 380 K under ambient pressure, respectively. This clearly indicates that Ca-decorated 2D sp<sup>2</sup> carbon sheets with polygons (biphenylene, ψ-graphene) could be used as promising H<sub>2</sub> storage materials.</p>
|
| Citation |
ACS Appl. Energy Mater. 2023, 6, 6807−6813
|
| ISSN |
2574-0962
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| Link | |
| Language |
en
|
| Publisher |
American Chemical Society
|
| Rights |
Attribution 4.0 International
|
| Title |
Calcium-Decorated Polygon-Graphenes for Hydrogen Storage
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| Type of document |
Journal Article
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| Entity Type |
Publication
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