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- Kong, Xianggang, et al. Show all 8 Authors
- RSC advances 2019 v.9 no.15 pp. 8490-8497
- desorption; energy; nickel; palladium; tritiated water
- ... We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T₂O) molecules from the Li₂TiO₃ (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method. We calculated the energy barriers for T₂O production and desorption on the pure Li₂TiO₃ surface to be 0.94 and 0.64 eV, respectively. The Pd and Ni dopants en ...
- 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 ...