{"title":"混合金属金属有机框架作为 H2 吸附剂的理论研究：GCMC 和 DFT 模拟的启示","authors":"Tuǧçe Gökdemir, Yeliz Gurdal","doi":"10.1080/08927022.2024.2395569","DOIUrl":null,"url":null,"abstract":"Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...","PeriodicalId":18863,"journal":{"name":"Molecular Simulation","volume":null,"pages":null},"PeriodicalIF":1.9000,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations\",\"authors\":\"Tuǧçe Gökdemir, Yeliz Gurdal\",\"doi\":\"10.1080/08927022.2024.2395569\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...\",\"PeriodicalId\":18863,\"journal\":{\"name\":\"Molecular Simulation\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.9000,\"publicationDate\":\"2024-08-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecular Simulation\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1080/08927022.2024.2395569\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Simulation","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1080/08927022.2024.2395569","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations
Molecular hydrogen (H2) is a renewable energy carrier, however, its practical applications are limited due to the challenges of developing safe and efficient H2 storage devices. Metal Organic Frame...
期刊介绍：
Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.
Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.
The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.
Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
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