First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T<sub>2</sub>O from a Li<sub>2</sub>TiO<sub>3</sub> (001) surface
Yiyu FangChengdu 610065Xianggang KongChengdu 610225You YuChengdu University of Information TechnologyXiaotong ZhangInstitute of Atomic and Molecular PhysicsXiaojun ChenChinaTao GaoInstitute of Atomic and Molecular PhysicsChengjian XiaoInstitute of Nuclear Physics and ChemistryTiecheng LuKey Laboratory for Radiation Physics & Technology of Ministry of Education
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We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T<sub>2</sub>O) molecules from the Li<sub>2</sub>TiO<sub>3</sub> (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method.
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