Radioactive Iodine-129 Capture in Mixed Cation Sodalites: ab initio Modelling. (4th March 2018)

• Record Type: Journal Article
• Authors: Kuo, E.Y.; Gregg, D.J.; Vance, E.R.; Maddrell, E.R.; Lumpkin, G.R.
• Is Part Of: MRS advances. Volume 3:Number 20(2018)
• Page Start: 1105
• Page End: 1110
• Publication Date: 2018-03-04
• Subjects: modeling, -- nuclear materials, -- waste management; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/adv.2018.249
• Languages: English
• ISSNs: 2059-8521

Abstract

Abstract: Sodalites have been investigated experimentally for the capture and long-term containment of 129 I, a significant and hazardous waste product of the nuclear fuel cycle. Sodalites are zeolite-type structures commonly occurring in nature in alkaline igneous rocks and having the prototype formula Na8 (AlSiO4 )6 Cl2 . The crystal structure is based around β-cages consisting of corner-sharing SiO4 and AlO4 tetrahedra. In the centre of the β-cage is an anion X. Iodine captured by sodalites sits in the centre of the β-cages as iodide anions. Silver iodide (AgI) plays an important role in the capture and subsequent processing of 129 I in the nuclear fuel cycle. Using ab initio density functional theory (DFT) modelling, we investigate the energetics and feasibility of iodine capture and containment in mixed cation sodalites Na8-x Agx (AlSiO4 )6 I2, and compare the results with experimental observations.