DFT modeling of adsorption onto uranium metal using large-scale parallel computing

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish (US)
Title of host publicationInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013
Pages345-355
Number of pages11
StatePublished - Sep 9 2013
EventInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013 - Sun Valley, ID, United States
Duration: May 5 2013May 9 2013

Publication series

NameInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013
Volume1

Other

OtherInternational Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2013
CountryUnited States
CitySun Valley, ID
Period5/5/135/9/13

Keywords

  • Chemisorption
  • Gamma-uranium
  • NWChem
  • Oxidative corrosion
  • Surface chemistry

ASJC Scopus subject areas

  • Nuclear Energy and Engineering
  • Applied Mathematics

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