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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
RSC Advancesjournal2019en
ABI

Abstract

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.

Topics

Semiconductor materials and devicesElectronic and Structural Properties of OxidesAdvancements in Battery Materials

Identifiers

DOI
10.1039/c9ra00830f

Citations and references

Cited by 039 references
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