基于密度泛函理论的 Ben(n = 14-17)团簇 H2O 裂解产生氢的机理

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of Physics and Chemistry of Solids Pub Date : 2024-09-28 DOI:10.1016/j.jpcs.2024.112358
{"title":"基于密度泛函理论的 Ben(n = 14-17)团簇 H2O 裂解产生氢的机理","authors":"","doi":"10.1016/j.jpcs.2024.112358","DOIUrl":null,"url":null,"abstract":"<div><div>The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H<sub>2</sub>O splitting of Be<sub>n</sub> (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Be<sub>n</sub> (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> is releasing energy. The Be<sub>n</sub> (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory\",\"authors\":\"\",\"doi\":\"10.1016/j.jpcs.2024.112358\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H<sub>2</sub>O splitting of Be<sub>n</sub> (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Be<sub>n</sub> (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Be<sub>n</sub> (n = 14–17) clusters splitting H<sub>2</sub>O to produce H<sub>2</sub> is releasing energy. The Be<sub>n</sub> (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.</div></div>\",\"PeriodicalId\":16811,\"journal\":{\"name\":\"Journal of Physics and Chemistry of Solids\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-09-28\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Physics and Chemistry of Solids\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0022369724004931\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724004931","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

摘要

传统的制氢方法不利于可持续发展,而且严重破坏环境。然而,本文研究了神奇数字(4、10、17)与本(n = 14-17)簇分裂 H2O 产生氢气的反应之间的联系以及反应机理,解决了环境污染问题。本实验利用基于密度泛函理论的 PBE0 函数和 def2-TZVP 基础,揭示了 Ben (n = 14-17) 团簇分裂 H2O 产生氢气的机理。我们绘制了 Ben (n = 14-17) 团簇的能隙图、相互作用区域指示图和状态密度图,以探索水分子和团簇在吸附和解吸过程中发生的分子间相互作用和能量变化。研究结果表明,Ben(n = 14-17)簇分裂 H2O 生成 H2 的反应正在释放能量。当原子数接近魔数时,Ben(n = 14-17)团簇的氢进化效率最高。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

摘要图片

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
The mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters based on density functional theory
The conventional method of producing hydrogen does not promote sustainable development and gravely damages the environment. Nevertheless, this paper studies investigate the connection between the magic numbers (4, 10, 17) and the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 as well as the reaction mechanism, solving the environmental pollution problem. This experiment reveals the mechanism of hydrogen generation from H2O splitting of Ben (n = 14–17) clusters using the PBE0 functional and the def2-TZVP basis, which is based on density functional theory. We have plotted the energy gap diagrams, interaction region indicator diagrams, and density of state diagrams of Ben (n = 14–17) clusters in order to explore the intermolecular interactions and energy changes that occur during the adsorption and desorption of water molecule and clusters. The findings demonstrate that the reactions of Ben (n = 14–17) clusters splitting H2O to produce H2 is releasing energy. The Ben (n = 14–17) clusters have the best hydrogen evolution efficiency when the number of atoms is near the magic number.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
期刊最新文献
Synergistic interface engineering of tungsten disulfide (WS2) with iron-cobalt-tellurium-zirconium (FeCoTeZr) for supercapattery devices Phononic, photonic and excitonic properties of ∼5 nm diameter aligned CdSe nanowires Enhancement of sodium ion conductivity in phosphate-based glass-ceramics by chemical substitution approach Effects of ferrous ion doping on the structural, optical, and electronic properties of tin tungstate materials High-performance NiMn2O4@MXene nanocomposites for aqueous zinc-ion battery
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1