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
ABI
Аннотация
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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