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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 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 ...