Influence of element substitutions on poisoning behavior of ZrV<sub>2</sub> alloy: theoretical and experimental investigations

Shuang Yang

doi:10.1007/s41365-023-01259-3

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Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations

NUCLEAR CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR MEDICINE | Updated：2023-08-16

- Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations
- Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations
- 核技术（英文版） 2023年34卷第7期文章编号：113
- Affiliations：
  
  1.School of Mathematics, Physics and Statistics, Shanghai University of Engineering Science, Shanghai 201620, China
  2.Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China
  3.China Nuclear Power Technology Research Institute Co. Ltd., Shenzhen 518000, China
  4.Sino-French Institute of Nuclear Engineering and Technology, Sun Yat-sen University, Zhuhai 519082, China
- Author bio：
  
  * yangguo@sinap.ac.cn
  hanxingbo@sinap.ac.cn (X. Han),
  hexiujie@mail.sysu.edu.cn (X. He)
- Funds：
  
  Youth Innovation Promotion Association, Chinese Academy of Science(2019263);National Natural Science Foundation of China(12105355)
- DOI：10.1007/s41365-023-01259-3
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Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations[J]. 核技术（英文版）, 2023, 34(7):113

Shuang Yang, Run-Jie Fang, Guo Yang, et al. Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations[J]. Nuclear Science and Techniques, 2023, 34(7):113
Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations[J]. 核技术（英文版）, 2023, 34(7):113 DOI： 10.1007/s41365-023-01259-3.

Shuang Yang, Run-Jie Fang, Guo Yang, et al. Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations[J]. Nuclear Science and Techniques, 2023, 34(7):113 DOI： 10.1007/s41365-023-01259-3.

摘要

Abstract

A ZrV,2, alloy is typically susceptible to poisoning by impurity gases, which causes a considerable reduction in the hydrogen-storage properties of the alloy. In this study, the adsorption characteristics of oxygen on ZrV,2, surfaces doped with Hf, Ti, and Pd are investigated, and the effect of oxygen on the hydrogen storage performance of the alloy was discussed. Subsequently, the adsorption energy, bond-length change, density of states, and differential charge density of the alloy before and after doping are analyzed using the first-principles method. The theoretical results show that Ti doping has a limited effect on the adsorption of oxygen atoms on the ZrV,2, surface, whereas Hf doping decreases the adsorption energy of oxygen on the ZrV,2, surface. Oxygen atoms are more difficult to adsorb at most adsorption sites on Pd-substituting surfaces, which indicates that Pd has the best anti-poisoning properties, followed by Hf. The analysis of the differential charge density and partial density of states show that the electron interaction between the oxygen atom and surface atom of the alloys is weakened, and the total energy is reduced after Hf and Pd doping. Based on theoretical calculations, the hydrogen-absorption kinetics of ZrV,2, Zr,0.9,Hf,0.1,V,2, and Zr(V,0.9,Pd,0.1,),2, alloys are studied in a hydrogen–oxygen mixture of 0.5 vol% O,2, at 25℃. The experimental results show that the hydrogen-storage capacities of ZrV,2, Zr,0.9,Hf,0.1,V,2, and Zr(V,0.9,Pd,0.1,),2, decrease to 19%, 69%, and 80% of their original values, respectively. The order of alloy resistance to 0.5 vol% O,2, poisoning is Zr(V,0.9,Pd,0.1,),2,>,Zr,0.9,Hf,0.1,V,2,>,ZrV,2,. Pd retains its original hydrogen absorption performance to a greater extent than undoped surfaces, and it has the strongest resistance to poisoning, which is consistent with previous theoretical calculations.

关键词

Keywords

Hydrogen storageZrV2First-principlesPoisoning effect

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Influence of element substitutions on poisoning behavior of ZrV2 alloy: theoretical and experimental investigations

Influence of element substitutions on poisoning behavior of ZrV2 alloy: theoretical and experimental investigations

DOI：10.1007/s41365-023-01259-3

摘要

Abstract

关键词

Keywords

references

Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations

Influence of element substitutions on poisoning behavior of ZrV₂ alloy: theoretical and experimental investigations