[10a-E203-1~11] 17.2 Fundamental properties

11:00 AM - 11:15 AM JST(2:00 AM - 2:15 AM UTC)

[10a-E203-8] Charge State and Permeation Barrier of Hydrogen Ions through Graphene

〇Tomoo Terasawa^1,2, Katsuyuki Fukutani^1,2, Satoshi Yasuda¹ (1.JAEA, 2.IIS, Univ. of Tokyo)

Keywords:

graphene,hydrogen ion,Density functional theory

Monolayer graphene is expected to be useful as a hydrogen isotope separation membrane because it allows H+ permeation at room temperature and shows a large isotope effect between H+ and D+ permeation. Although experiments have suggested that H+ may be neutralized during permeation through graphene, previous first-principles calculations have not sufficiently evaluated the permeation barrier by treating the charge state of H as a continuous variable. In this study, we constrained the occupation number (n) of a H atom using oxidation-state-constrained density functional theory (OSCDFT). We then calculated the energy surface as a function of the permeation coordinate (z) and the occupation number (n) from first principles, and investigated how the charge state affects the permeation barrier.