Stability of hydrogenation states of graphene and conditions for hydrogen spillover

被引：40

作者：

Han, Sang Soo ^{[2
]}

Jung, Hyun ^{[3
,4
]}

Jung, Dong Hyun ^{[1
]}

Choi, Seung-Hoon ^{[1
]}

Park, Noejung ^{[3
,4
]}

机构：

[1] Insilicotech Co Ltd, Songnam 463400, Gyeonggi Do, South Korea

[2] Korea Res Inst Stand & Sci, Taejon 305340, South Korea

[3] Ulsan Natl Inst Sci & Technol UNIST, Interdisciplinary Sch Green Energy, Ulsan 689798, South Korea

[4] Ulsan Natl Inst Sci & Technol UNIST, Low Dimens Carbon Mat Ctr, Ulsan 689798, South Korea

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 15期

关键词：

STORAGE; PSEUDOPOTENTIALS; GRAPHITE; CARBON; ATOMS; MODEL;

D O I：

10.1103/PhysRevB.85.155408

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：5

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