Does Water Adsorb Molecularly or Dissociatively on a Plutonium Surface?
ORAL
Abstract
DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on $\delta $-Pu (111) surface. In molecular state, water is physisorbed in an almost flat-lying orientation at a one-fold coordinated on-top site. The interaction of the water 1$b_{1}$ orbital and the Pu-6$d$ orbital provides the stability of water on the surface, implying that the Pu-5$f$ electrons remain chemically inert. The coadsorption cases of partially dissociated and fully dissociated products at the three-fold hollow sites yield chemisorption, coupled with rumpling of the surface layer and delocalization of the Pu-5$f$ electrons and formation of strong ionic bonds.
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Authors
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Asok K. Ray
UTA, The University of Texas at Arlington, University of Texas at Arlington, TX 76019, Department of Physics, University of Texas at Arlington, Department of Physics, The University of Texas at Arlington, Department of Physics, The University of Texas, Arlington
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Raymond Atta-Fynn
University of Texas, Arlington, Department of Physics, University of Texas at Arlington, Department of Physics, The University of Texas at Arlington