{"title":"Formation of Volatile Iodine from Cesium Iodide Aerosols: A DFT Study","authors":"Houssam Hijazi, Laurent Cantrel, Jean-Fran\u00e7ois Paul","volume":124,"journal":"International Journal of Environmental and Ecological Engineering","pagesStart":424,"pagesEnd":428,"ISSN":"1307-6892","URL":"https:\/\/publications.waset.org\/pdf\/10007113","abstract":"
Periodic DFT calculations were performed to study the chemistry of CsI particles and the possible release of volatile iodine from CsI surfaces for nuclear safety interest. The results show that water adsorbs at low temperature associatively on the (011) surface of CsI, while water desorbs at higher temperatures. On the other hand, removing iodine species from the surface requires oxidizing the surface one time for each removed iodide atom. The activation energy of removing I2<\/sub> from the surface in the presence of two OH is 1,2 eV.<\/p>\r\n","references":"[1]\tJ. McFarlane, J. C. Wren, and R. J. Lemire, \u201cChemical Speciation of Iodine Source Term to Containment,\u201d Nucl. Technol., vol. 138, no. 2, pp. 162\u2013178, May 2002.\r\n[2]\tD. C. P. D. Le Systeme, \u201cKinetics of Iodine and Cesium Reactions in the Candu Reactor Primary Heat Transport System under Accident Conditions,\u201d 1983.\r\n[3]\tM. Sudolsk\u00e1, L. Cantrel, and I. \u010cernu\u0161\u00e1k, \u201cMicrohydration of caesium compounds: Cs, CsOH, CsI and Cs2I2 complexes with one to three H2O molecules of nuclear safety interest,\u201d J. Mol. Model., vol. 20, no. 4, Apr. 2014.\r\n[4]\tM. Badawi, B. Xerri, S. Canneaux, L. Cantrel, and F. Louis, \u201cMolecular structures and thermodynamic properties of 12 gaseous cesium-containing species of nuclear safety interest: Cs2, CsH, CsO, Cs2O, CsX, and Cs2X2 (X=OH, Cl, Br, and I),\u201d J. Nucl. Mater., vol. 420, no. 1\u20133, pp. 452\u2013462, Jan. 2012.\r\n[5]\tF.-Z. Roki, \u201cEtude de la cin\u00e9tique et de la thermodynamique des syst\u00e8mes r\u00e9actionnels (XIOH) par spectrom\u00e9trie de masse haute temp\u00e9rature,\u201d Institut National Polytechnique de Grenoble-INPG, 2009.\r\n[6]\tE. H. P. Cordfunke and R. J. M. Konings, \u201cThermochemical data for reactor materials and fission products,\u201d 1990.\r\n[7]\tM. J. Rossi, \u201cHeterogeneous Reactions on Salts,\u201d Chem. Rev., vol. 103, no. 12, pp. 4823\u20134882, Dec. 2003.\r\n[8]\tB. J. Finlayson-Pitts, \u201cThe Tropospheric Chemistry of Sea Salt: A Molecular-Level View of the Chemistry of NaCl and NaBr,\u201d Chem. Rev., vol. 103, no. 12, pp. 4801\u20134822, Dec. 2003.\r\n[9]\tM. Bruno, D. Aquilano, L. Pastero, and M. Prencipe, \u201cStructures and Surface Energies of (100) and Octopolar (111) Faces of Halite (NaCl): an Ab initio Quantum-Mechanical and Thermodynamical Study,\u201d Cryst. Growth Des., vol. 8, no. 7, pp. 2163\u20132170, Jul. 2008.\r\n[10]\tM. Bruno, D. Aquilano, and M. Prencipe, \u201cQuantum-Mechanical and Thermodynamical Study on the (110) and Reconstructed (111) Faces of NaCl Crystals,\u201d Cryst. Growth Des., vol. 9, no. 4, pp. 1912\u20131916, Apr. 2009.\r\n[11]\tY. Yang, S. Meng, and E. G. Wang, \u201cWater adsorption on a NaCl (001) surface: A density functional theory study,\u201d Phys. Rev. B, vol. 74, no. 24, Dec. 2006.\r\n[12]\tP. Cabrera-Sanfelix, S. Holloway, and G. R. Darling, \u201cMonolayer adsorption of water on NaCl(100),\u201d Appl. Surf. Sci., vol. 254, no. 1, pp. 87\u201391, Oct. 2007.\r\n[13]\tG. Kresse, M. Marsman, and J. Furthm\u00a8uller, \u201cVASP the Guide.\u201d 2015.\r\n[14]\tJ. Hafner, \u201cAb-initio simulations of materials using VASP: Density-functional theory and beyond,\u201d J. Comput. Chem., vol. 29, no. 13, pp. 2044\u20132078, Oct. 2008.\r\n[15]\tG. Kresse and D. Joubert, \u201cFrom ultrasoft pseudopotentials to the projector augmented-wave method,\u201d Phys. Rev. B, vol. 59, no. 3, p. 1758, 1999.\r\n[16]\tJohn P. Perdew, Kieron Burke, and Matthias Ernzerhof, \u201cGeneralized Gradient Approximation Made Simple.pdf,\u201d Phys. Rev. Lett., vol. 77, no. 18, pp. 3865\u20133868, 1996.\r\n[17]\tG. Henkelman, B. P. Uberuaga, and H. J\u00f3nsson, \u201cA climbing image nudged elastic band method for finding saddle points and minimum energy paths,\u201d J. Chem. Phys., vol. 113, no. 22, p. 9901, 2000.\r\n[18]\tG. Henkelman and H. J\u00f3nsson, \u201cImproved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points,\u201d J. Chem. Phys., vol. 113, no. 22, pp. 9978\u20139985, 2000.\r\n[19]\tS. Satpathy, \u201cElectron energy bands and cohesive properties of CsCl, CsBr, and CsI,\u201d Phys. Rev. B, vol. 33, no. 12, p. 8706, 1986.","publisher":"World Academy of Science, Engineering and Technology","index":"Open Science Index 124, 2017"}