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- Kong, Xianggang, et al. Show all 7 Authors
- Journal of physical chemistry 2019 v.123 no.11 pp. 6477-6486
- density functional theory; desorption; lithium; silicon; tritiated water; tritium
- ... The effects of silicon (Si) on the release of tritium over lithium titanate (Li₂TiO₃) surface (001) are investigated using periodic density functional theory (DFT) calculations. DFT results show that tritiated water (T₂O) is easier to produce on the pure lithium titanate surface in contrast to T₂ molecule. The formation energies and desorption energies of T₂ and T₂O on the doped Li₂TiO₃ surface ar ...
- Kong, Xianggang, et al. Show all 6 Authors
- RSC advances 2017 v.7 no.56 pp. 35239-35250
- adsorption; ceramics; dissociation; electrons; energy; gases; lithium; molecular dynamics; tritium
- ... Hydrogen molecules in a purge gas are known to enhance the release of tritium from lithium ceramic materials, which has been demonstrated in numerous in-pile experiments. The static computational results suggest that the molecular adsorption of H₂ on the “ideal” Li₂O/hydrogenated-Li₂O (111) surface encounters high dissociation barriers in various entrance channels. The surface chemical inertness o ...