The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene
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- The effect of the stacking fault on the diffusion of chemisorbed hydrogen atoms inside few-layered graphene
- Chung, Dong Hyen; Guk, Hyein; Kim, Deajin; Han, Sang Soo; Park, Noejung; Choi, Kihang; Choi, Seung-Hoon
- Issue Date
- ROYAL SOC CHEMISTRY
- RSC ADVANCES, v.4, no.18, pp.9223 - 9228
- We examined the diffusion of hydrogen atoms in mono-, bi- and tetralayer graphene with AB stacking and two bilayer graphene with stacking faults using density functional theory. The bi- and tetralayer graphene provide diffusion pathways with lower energy barriers inside the interlayer space. Inside the bi- and tetralayer graphene with AB stacking, the in-plane diffusion is more favorable than the inter-plane jumping. However, the stacking faults made by sliding layer planes lowers the energy barrier of the inter-plane jumping and the effective frequency of the inter-plane jump is larger than that of the in-plane diffusion inside the graphene layers with the stacking faults. This suggests that hydrogen atoms can diffuse over a long distance inside few-layered graphene with stacking faults jumping consecutively between adjacent layers.
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