[논문]Local Structures and Electronic States of C-S-H-Sodium-H2O Interface: NMR and DFT Studies

Tachikawa, Hiroto; Haga, Kazuko; Watanabe, Sadayuki; Yamada, Kazuo

doi:10.1021/acs.jpcc.9b11302

Local Structures and Electronic States of C-S-H-Sodium-H2O Interface: NMR and DFT Studies

The journal of physical chemistry. C, Nanomaterials and Interfaces, v.124 no.10, 2020년, pp.5672 - 5680

Tachikawa, Hiroto (Division of Applied Chemistry, Faculty of Engineering , Hokkaido University , Sapporo 060-8628 , Japan) , Haga, Kazuko (Electric & Nuclear Powers Sales Department , Taiheiyo Consultant Co., Ltd. , 2-27-8, Higashinihonbashi , Chuo-ku, Tokyo 103-0004 , Japan) , Watanabe, Sadayuki (Tokyo Metropolitan Industrial Technology Research Institute , 2-4-10 Aomi , Koto, Tokyo 135-0064 , Japan) , Yamada, Kazuo (Radiological Contaminated Off-Site Waste Management Section, Fukushima Branch , National Institute for Environmental Studies , Fukasaku 10-2 , Miharu-machi, Tamura-gun , Fukushima Prefecture 963-7700 , Japan)

Abstract ▼ AI-Helper

Since the accident at the Fukushima Nuclear Power Station, the stabilization of radioactive nuclides such as alkali metals like Cs has become very important. Cementation is a widespread technique for nuclear waste immobilization due to the low leachability of cementitious materials. Calcium silicate hydrate (C-S-H) is the main component of cement and is known to efficiently retain radioactive ions. In the present study, first-principle quantum chemical calculations were conducted for the C-S-H-Na+(H2O)n (n = 0-8) hydration system to elucidate the specific adsorption capacity of C-S-H. In addition, nuclear magnetic resonance (NMR) measurement was performed to detect the chemical shift of 23Na on C-S-H. The calculations showed that Na+ takes two tapped states close to the C-S-H surface. One is the contact form where Na+ is directly bound to the hydroxyl group (OH) of silanol of C-S-H with one or two hydrogen bonds, and subsequently, three or four water molecules are bound to the Na+ ion. The other one is the solvent separated (ss) form where hydrated Na+ interacts with silanol of the C-S-H surface via H2O. The contact form is more stable in energy than the ss form, although the energy difference is small. Both forms are in equilibrium state on C-S-H. The calculated chemical shifts of 23Na on C-S-H (−5.14 ppm) were in excellent agreement with that measured by NMR spectroscopy (−4.62 ppm). The electronic states and chemical shifts of Na+ on C-S-H were discussed based on theoretical results.[FIG OMISSION]

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Local Structures and Electronic States of C-S-H-Sodium-H2O Interface: NMR and DFT Studies

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