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First-Principles Study of the Effect of Nonmetallic Si Doping on Tritium Release from Li₂TiO₃(001) Surface

Fang, Yiyu, Kong, Xianggang, Yu, You, Chen, Xiaojun, Gao, Tao, Xiao, Chengjian, Lu, Tiecheng
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 are compared to those on the pure Li₂TiO₃ surface to investigate the effects of doping ratio of Si on T release, which indicates that the formation of T₂O is enhanced when the silicon doping percentage is less than 3.12 atom % (Si₃). And when the doping ratio of Si is 2.08 atom % (Si₂), it shows the best catalytic effects on the formation of T₂O. However, there is little catalytic effect on the formation of T₂. The electronic properties results indicate that Si atoms affect the charge transfer of surrounding atoms, which make the OT group easier to attract the surrounding T atom.