Abstract
The primary reaction products and reaction mechanism of uranium with oxygen were discussed from MP2 method with the relativistic core potential of SDD basis set for U and 6-311+G* for O. The molecular geometries, electronic structure and energies of uranium oxides were obtained. The inspection on the three-dimensional potential energy surfaces of the U–O2 interaction suggested that the abstraction and insertion mechanism were responsible for the studied reactions. The abstraction reaction channel resulting in the formation of UO and O is favored because the energy barrier is remarkably smaller than the one of the insertion channel resulting in the linear OUO product directly.
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References
Morss LR, Edelstein NM, Fuger J (2006) The Chemistry of the actinide and transactinide elements. Springer, New York
Dholabhai PP, Ray AK (2007) J Alloy Compd 444–445:356–362
Amayri S, Reich T, Arnold T (2005) J Solid State Chem 178:567–577
Fujimori S, Terai K, Takeda Y (2006) Phys B Condens Matter 378:995–996
Soto-Guerrero J, Gajdošová D, Havel J (2001) J Radioanal Nucl Chem 249:139–143
Roose BO, Gagliard L (2006) Inorg Chem 45:803–807
Weck PF, Kim E, Balakrishnan N, Poineau F, Yeamans CB, Czerwinski KR (2007) Chem Phys Lett 443:82–84
Evarestov RA, Bandura AV, Losev MV, Kotomin EA, Zhukovskii YF, Bocharov D (2008) J Comput Chem 29:2079–2091
Zeng XL, Ju XH, Xu SY (2012) Adv Mater Res 550:2810–2813
Froment P, Vanbegin J, Cara J, Ronneau C (2001) J Radioanal Nucl Chem 247:285–290
Joseph B, Venkatesan KA, Nagarajan K, Srinivasan TG, Vasudeva Rao PR (2011) J Radioanal Nucl Chem 287:167–171
Tiferet E, Zalkind S, Mintz MH, Jacob I, Shamir N (2007) Surf Sci 601:936–940
Kumar A, Singhal RK, Rout S, Narayanan U, Karpe R, Ravi PM (2012) J Radioanal Nucl Chem. doi:10.1007/s10967-012-1825-8
Labroche D, Dugne O, Chatillon C (2003) J Nucl Mater 312:50–66
Long Z, Liu K, Bai B (2010) J Alloy Compd 491:252–257
Simion CA, Berinde A (2006) J Radioanal Nucl Chem 270:621–628
Fujii T, Moynier F, Agranier A, Ponzevera E, Abe M, Uehara A, Yamana H (2012) J Radioanal Nucl Chem. doi:10.1007/s10967-012-2181-4
Espenson JH (1995) Chemical kinetics and reaction mechanism. MCGraw-Hill Inc, New York
Frisch MJ, Trucks GW, Schlegel HB et al (2003) Gaussian 03 [CP]. Gaussian Inc, Pittsburgh
Shuai MB, Hu HR, Wang X, Zhao PJ, Tian AM (2011) J Mol Struc-Theochem 536:269–276
Brillant G, Gupta F, Pasturel A (2011) J Nucl Mater 412:170–176
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This work was financially supported by the National Science Foundation of China (Grant No. 21101070).
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Zeng, XL., Huang, SQ. & Ju, XH. Ab initio study on the reaction of uranium with oxygen. J Radioanal Nucl Chem 298, 481–484 (2013). https://doi.org/10.1007/s10967-013-2442-x
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DOI: https://doi.org/10.1007/s10967-013-2442-x