@inproceedings{27273de35f79473f906fe9ca477ec6b9,

title = "DFT modeling of adsorption onto uranium metal using large-scale parallel computing",

abstract = "There is a dearth of atomistic simulations involving the surface chemistry of 7-uranium which is of interest as the key fuel component of a breeder-burner stage in future fuel cycles. Recent availability of high-performance computing hardware and software has rendered extended quantum chemical surface simulations involving actinides feasible. With that motivation, data for bulk and surface 7-phase uranium metal are calculated in the plane-wave pseudopotential density functional theory method. Chemisorption of atomic hydrogen and oxygen on several unrelaxed low-index faces of 7-uranium is considered. The optimal adsorption sites (calculated cohesive energies) on the (100), (110), and (111) faces are found to be the one-coordinated top site (8.8 eV), four-coordinated center site (9.9 eV), and one-coordinated top 1 site (7.9 eV) respectively, for oxygen; and the four-coordinated center site (2.7 eV), four-coordinated center site (3.1 eV), and three-coordinated top2 site (3.2 eV) for hydrogen.",

keywords = "Chemisorption, Gamma-uranium, NWChem, Oxidative corrosion, Surface chemistry",

author = "Davis, {Neal E} and Rizwan Uddin",

year = "2013",

month = sep,

day = "9",

language = "English (US)",

isbn = "9781627486439",

series = "International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013",

pages = "345--355",

booktitle = "International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013",

note = "International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 ; Conference date: 05-05-2013 Through 09-05-2013",

}