{"title":"Study of Interaction of Hydrogen with Di-aza-substituted Sumanene Compounds","authors":"S. N. Derrar","doi":"10.1109/IRSEC48032.2019.9078312","DOIUrl":null,"url":null,"abstract":"This DFT study aims at investigating hydrogen storage by the bowl-shaped sumanene molecule. Different models have been constructed, by substituting the rim positions of sumanene by nitrogen atoms. Subsequently, based on a comparison to pristine sumanene, effects of this nitrogen doping have been explored. Interaction energies between hydrogen molecule and the di-aza-substituted sumanene have been reported. The substitution position seems to govern the parameters studied, mainly, the interaction energy.","PeriodicalId":6671,"journal":{"name":"2019 7th International Renewable and Sustainable Energy Conference (IRSEC)","volume":"7 1","pages":"1-3"},"PeriodicalIF":0.0000,"publicationDate":"2019-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"2019 7th International Renewable and Sustainable Energy Conference (IRSEC)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/IRSEC48032.2019.9078312","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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Abstract
This DFT study aims at investigating hydrogen storage by the bowl-shaped sumanene molecule. Different models have been constructed, by substituting the rim positions of sumanene by nitrogen atoms. Subsequently, based on a comparison to pristine sumanene, effects of this nitrogen doping have been explored. Interaction energies between hydrogen molecule and the di-aza-substituted sumanene have been reported. The substitution position seems to govern the parameters studied, mainly, the interaction energy.
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