{"title":"锂修饰B3O3单层增强可逆储氢的DFT研究","authors":"Rezvan Rahimi, Mohammad Solimannejad","doi":"10.1007/s11051-025-06330-1","DOIUrl":null,"url":null,"abstract":"<div><p>This study aims to evaluate the feasibility and usefulness of using the B<sub>3</sub>O<sub>3</sub> monolayer as a two-dimensional material for hydrogen storage. To enhance the hydrogen adsorption, we incorporate Li atoms to decorate the monolayer. We analyze the system’s adsorption energy and electronic structure using density functional theory. Additionally, we perform molecular dynamics simulations to confirm the system’s stability under dynamic and thermal conditions. Our study reveals that the optimal configuration for hydrogen storage involves 2 lithium atoms per unit cell, resulting in a highly desirable adsorption energy of − 0.23 eV/H<sub>2</sub>. Furthermore, the system exhibits a gravimetric capacity of 12.07 wt% and possesses the capability to release hydrogen around room temperature. Based on these promising findings, we establish the promising application of the 2Li/B<sub>3</sub>O<sub>3</sub> adsorbent medium for hydrogen storage.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 5","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Lithium decoration on B3O3 monolayer for enhanced reversible hydrogen storage: a DFT study\",\"authors\":\"Rezvan Rahimi, Mohammad Solimannejad\",\"doi\":\"10.1007/s11051-025-06330-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This study aims to evaluate the feasibility and usefulness of using the B<sub>3</sub>O<sub>3</sub> monolayer as a two-dimensional material for hydrogen storage. To enhance the hydrogen adsorption, we incorporate Li atoms to decorate the monolayer. We analyze the system’s adsorption energy and electronic structure using density functional theory. Additionally, we perform molecular dynamics simulations to confirm the system’s stability under dynamic and thermal conditions. Our study reveals that the optimal configuration for hydrogen storage involves 2 lithium atoms per unit cell, resulting in a highly desirable adsorption energy of − 0.23 eV/H<sub>2</sub>. Furthermore, the system exhibits a gravimetric capacity of 12.07 wt% and possesses the capability to release hydrogen around room temperature. Based on these promising findings, we establish the promising application of the 2Li/B<sub>3</sub>O<sub>3</sub> adsorbent medium for hydrogen storage.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"27 5\",\"pages\":\"\"},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-025-06330-1\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-025-06330-1","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Lithium decoration on B3O3 monolayer for enhanced reversible hydrogen storage: a DFT study
This study aims to evaluate the feasibility and usefulness of using the B3O3 monolayer as a two-dimensional material for hydrogen storage. To enhance the hydrogen adsorption, we incorporate Li atoms to decorate the monolayer. We analyze the system’s adsorption energy and electronic structure using density functional theory. Additionally, we perform molecular dynamics simulations to confirm the system’s stability under dynamic and thermal conditions. Our study reveals that the optimal configuration for hydrogen storage involves 2 lithium atoms per unit cell, resulting in a highly desirable adsorption energy of − 0.23 eV/H2. Furthermore, the system exhibits a gravimetric capacity of 12.07 wt% and possesses the capability to release hydrogen around room temperature. Based on these promising findings, we establish the promising application of the 2Li/B3O3 adsorbent medium for hydrogen storage.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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