A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface

Details A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface

2009-02-18

arxiv.org/abs/0902.3268v1

Physics

Condensed Matter

Materials Science

25 pages (double spaced), 6 figures, 1 table. Chemical Physics Letters (2009), in press

Scientific paper

10.1016/j.cplett.2009.01.055

Scalar-relativistic DFT-GGA has been used to study adsorption of water in molecular and dissociative configurations on delta-Plutonium (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 1b1 orbital and the Pu-6d orbital provides the stability of water on the surface, implying that the Pu-5f electrons remain chemically inert. The co-adsorption 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-5f electrons and formation of strong ionic bonds.

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