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First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T(2)O from a Li(2)TiO(3) (001) surface

We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T(2)O) molecules from the Li(2)TiO(3) (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method. We calculated the energy barriers for T(2)O producti...

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Detalles Bibliográficos
Autores principales:	Fang, Yiyu, Kong, Xianggang, Yu, You, Zhang, Xiaotong, Chen, Xiaojun, Gao, Tao, Xiao, Chengjian, Lu, Tiecheng
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061870/ https://www.ncbi.nlm.nih.gov/pubmed/35518669 http://dx.doi.org/10.1039/c9ra00830f

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