Atomic hydrogen sorption in the zigzag edge of H-terminated bilayer graphene studied by density functional theory

Authors

  • Raymund B. Bolalin Physics Department, De La Salle University
  • Michelle T. Natividad Physics Department, De La Salle University
  • Gerardo C. Janairo Chemistry Department, De La Salle University
  • Hideaki Kasai Division of Precision Science & Technology and Applied Physics, Osaka University
  • Nelson B. Arboleda Physics Department, De La Salle University

Abstract

The atomic hydrogen sorption in the H-terminated zigzag edge of bilayer graphene has been studied theoretically using density-functional-theory calculations. The derived potential energy surfaces have revealed non-activated reaction paths for H sorption for both frozen and relaxed BLG substrate, suggesting possible utilization of the ZZ edge as sorption gateway for hydrogen storage applications. Further analysis suggested that the substrate reconstruction during the sorption process effectively enhances the adsorption energy by about 160%. For both frozen and relaxed substrate, strong H traps near the edge-terminating H atoms were likewise observed.

Proceedings SPP 2014 Cover

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Published

2014-10-17

Issue

2014: Proceedings of the 32nd Samahang Pisika ng Pilipinas Physics Congress

Section

Condensed Matter Physics

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All other associated economic and moral rights as granted by the Intellectual Property Code of the Philippines are maintained by the Authors.

How to Cite

[1]
“Atomic hydrogen sorption in the zigzag edge of H-terminated bilayer graphene studied by density functional theory”, Proc. SPP, vol. 32, no. 1, pp. SPP2014–4A, Oct. 2014, Accessed: Apr. 01, 2026. [Online]. Available: https://proceedings.spp-online.org/article/view/1809