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.
@article{arxiv.0902.3268,
title = {A Relativistic DFT Study of Water Adsorption on delta-Plutonium (111) Surface},
author = {Raymond Atta-Fynn and Asok K. Ray},
journal= {arXiv preprint arXiv:0902.3268},
year = {2009}
}
Comments
25 pages (double spaced), 6 figures, 1 table. Chemical Physics Letters (2009), in press