{"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}
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.
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.