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 610225Xiaotong ZhangChengdu 610065Xiaojun ChenChinaTao GaoDepartment of PhysicsChengjian XiaoChinaTiecheng LuChengdu 610065
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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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