The effect of nitrogen on the surface hydrogen absorption and diffusion behavior of ZrCo alloy

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-02-01 DOI:10.1016/j.comptc.2024.115058

Binjing Zhang , Bosang Luo , Huaqin Kou , Ge Sang , Wenhua Luo

{"title":"The effect of nitrogen on the surface hydrogen absorption and diffusion behavior of ZrCo alloy","authors":"Binjing Zhang , Bosang Luo , Huaqin Kou , Ge Sang , Wenhua Luo","doi":"10.1016/j.comptc.2024.115058","DOIUrl":null,"url":null,"abstract":"<div><div>The susceptibility of ZrCo to air impurities hinders its potential as a candidate for storing deuterium and tritium. The adsorption characteristics of nitrogen on the ZrCo (110) surface were investigated in this study, along with the influence of nitrogen adhesion on the adsorption, dissociation, and diffusion of hydrogen on the surface. The findings suggest that the surface adsorption of N<sub>2</sub> on the alloy is limited by the robustness of the N<img>N bond, posing a formidable challenge for the spontaneous dissociation of N<sub>2</sub>. Nitrogen molecules tend to be stably adsorbed on B3 site on the surface, while the presence of N<sub>2</sub> molecules on the surface does not significantly impact on hydrogen adsorption and dissociation at neighboring sites. When a N<sub>2</sub> occupies the B3 site, the migration difficulty of hydrogen atoms on the surface remains relatively unchanged, while the potential barrier for inward diffusion of H from the surface increases. The hydrogen storage performance of ZrCo is ultimately diminished.</div></div>","PeriodicalId":284,"journal":{"name":"Computational and Theoretical Chemistry","volume":"1244 ","pages":"Article 115058"},"PeriodicalIF":3.0000,"publicationDate":"2025-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Theoretical Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2210271X24005978","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}

引用次数: 0

Abstract

The susceptibility of ZrCo to air impurities hinders its potential as a candidate for storing deuterium and tritium. The adsorption characteristics of nitrogen on the ZrCo (110) surface were investigated in this study, along with the influence of nitrogen adhesion on the adsorption, dissociation, and diffusion of hydrogen on the surface. The findings suggest that the surface adsorption of N₂ on the alloy is limited by the robustness of the NN bond, posing a formidable challenge for the spontaneous dissociation of N₂. Nitrogen molecules tend to be stably adsorbed on B3 site on the surface, while the presence of N₂ molecules on the surface does not significantly impact on hydrogen adsorption and dissociation at neighboring sites. When a N₂ occupies the B3 site, the migration difficulty of hydrogen atoms on the surface remains relatively unchanged, while the potential barrier for inward diffusion of H from the surface increases. The hydrogen storage performance of ZrCo is ultimately diminished.

Abstract Image

查看原文本刊更多论文

求助全文

约1分钟内获得全文求助全文

来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.