First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T2O from a Li2TiO3 (001) surface-Reference-Cited by-同舟云学术

First-principles study of the effect of dopants (Pd, Ni) on the formation and desorption of T2O from a Li2TiO3 (001) surface

Published:2019 Issue:15 Volume:9 Page:8490-8497
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Fang Yiyu¹²³⁴^ORCID,Kong Xianggang⁵⁶⁷⁸,Yu You⁵⁶⁷⁸,Zhang Xiaotong¹²³⁴,Chen Xiaojun⁹¹⁰¹¹⁸,Gao Tao¹²³⁴¹²,Xiao Chengjian⁹¹⁰¹¹⁸,Lu Tiecheng¹²¹³²³⁴

Affiliation:

1. Institute of Atomic and Molecular Physics

2. Sichuan University

3. Chengdu 610065

4. People's Republic of China

5. College of Optoelectronic Technology

6. Chengdu University of Information Technology

7. Chengdu 610225

8. China

9. Institute of Nuclear Physics and Chemistry

10. China Academy of Engineering Physics

11. Mianyang 621900

12. Department of Physics

13. Key Laboratory for Radiation Physics & Technology of Ministry of Education

Abstract

We investigated the effect of Pd and Ni dopants on the formation and desorption of tritiated water (T₂O) molecules from the Li₂TiO₃ (001) surface using first-principles calculations coupled with the climbing-image nudged elastic band method.

Funder

Ministry of Science and Technology of the People's Republic of China

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/RA/C9RA00830F

Reference40 articles.

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5. Temperature programmed desorption from LiAlO2 treated with H2

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