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

Authors

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

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Issue

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

Article ID

SPP2014-4A-04

Section

Condensed Matter Physics

Published

2014-10-17

How to Cite

[1]

RB Bolalin, MT Natividad, GC Janairo, H Kasai, and NB Arboleda, Atomic hydrogen sorption in the zigzag edge of H-terminated bilayer graphene studied by density functional theory, Proceedings of the Samahang Pisika ng Pilipinas 32, SPP2014-4A-04 (2014). URL: https://proceedings.spp-online.org/article/view/1809.