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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Stability of hydrogenation states of graphene and conditions for hydrogen spillover

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Title
Stability of hydrogenation states of graphene and conditions for hydrogen spillover
Author
Han, Sang SooJung, HyunJung, Dong HyunChoi, Seung-HoonPark, Noejung
Issue Date
2012-04
Publisher
AMER PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.85, no.15
Abstract
The hydrogen spillover mechanism has been discussed in the field of hydrogen storage and is believed to have particular advantage over the storage as metal or chemical hydrides. We investigate conditions for practicality realizing the hydrogen spillover mechanism onto carbon surfaces, using first-principles methods. Our results show that contrary to common belief, types of hydrogenation configurations of graphene (the aggregated all-paired configurations) can satisfy the thermodynamic requirement for room-temperature hydrogen storage. However, the peculiarity of the paired adsorption modes gives rise to a large kinetic barrier against hydrogen migration and desorption. It means that an extremely high pressure is required to induce the migration-derived hydrogenation. However, if mobile catalytic particles are present inside the graphitic interstitials, hydrogen migration channels can open and the spillover phenomena can be realized. We suggest a molecular model for such a mobile catalyst which can exchange hydrogen atoms with the wall of graphene.
URI
https://scholarworks.unist.ac.kr/handle/201301/2728
URL
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84860283118
DOI
10.1103/PhysRevB.85.155408
ISSN
2469-9950
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