{"title":"氢与二氮杂取代苏马烯化合物相互作用的研究","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":"{\"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}","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}
Study of Interaction of Hydrogen with Di-aza-substituted Sumanene Compounds
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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