Ab initio investigations of hydrogen sorption into Bi-layer graphene via the edges

Authors

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

Abstract

We investigate H absorption into bi-layer graphene via the armchair edge. DFT-based total-energy calculations for H incident on pristine, rigid graphene show a reaction path with a strong H trap near the surface C atoms. In the subsurface, the negative, fluctuating potential energy indicates further H absorption becomes difficult without reconstruction. Interlayer hopping is unlikely for H stays near a graphene sheet during absorption while it may also move parallel to a C row. H desorption barriers between rows is always less than that to absorption. For subsequent H absorption on rigid H-terminated graphene edge, a large activation barrier is initially observed which is lowered by substrate atom reconstruction.

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Issue

2013: Proceedings of the 31st Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP2013-3A-6

Section

Materials Science

Published

2013-10-23

How to Cite

[1]

RB Bolalin, M Natividad, G Janairo, H Kasai, and N Arboleda, Ab initio investigations of hydrogen sorption into Bi-layer graphene via the edges, Proceedings of the Samahang Pisika ng Pilipinas 31, SPP2013-3A-6 (2013). URL: https://proceedings.spp-online.org/article/view/SPP2013-3A-6.