Understanding of transition metal (Ru, W) doping into Nb for improved thermodynamic stability and hydrogen permeability: density functional theory calculations-Reference-Cited by-同舟云学术

Understanding of transition metal (Ru, W) doping into Nb for improved thermodynamic stability and hydrogen permeability: density functional theory calculations

Published:2019 Issue:32 Volume:21 Page:17538-17545
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Wu Yang¹²³⁴⁵^ORCID,Wang Zhongmin¹²³⁴⁶,Liu Peng-Fei⁵⁷⁸⁴⁹^ORCID,Bo Tao⁵⁷⁸⁴⁹,Hao Chongyan¹²³⁴,Hu Chaohao¹²³⁴⁶^ORCID,Cheng Zhenxiang¹⁰¹¹¹²¹³^ORCID,Wang Bao-Tian⁵⁷⁸⁴⁹^ORCID,Zhou Huaiying¹²³⁴

Affiliation:

1. School of Materials Science and Engineering

2. Guilin University of Electronic Technology

3. Guilin 541004

4. P. R. China

5. Institute of High Energy Physics

6. Guangxi Key Laboratory of Information Materials

7. Chinese Academy of Sciences (CAS)

8. Beijing 100049

9. Dongguan Neutron Science Center

10. Institute for Superconducting and Electronic Materials

11. University of Wollongong

12. Wollongong 2500

13. Australia

Abstract

First principles calculations show that alloying and temperature could affect the solubility and diffusivity of hydrogen in Nb. Also, TM doping could greatly improve the hydrogen diffusion performance with good control of hydrogen embrittlement.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Guangxi Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP02012H

Reference56 articles.

1. MXene molecular sieving membranes for highly efficient gas separation

2. Hydrogen to link heat and electricity in the transition towards future Smart Energy Systems