K. Iyakutti, Rence P. Reji, K. Ajaijawahar, I. Lakshmi, R. Rajeswarapalanichamy, V. J. Surya, A. Karthigeyan, Y. Kawazoe
{"title":"Interaction of H, H2, and MgH2 With Graphene and Possible Application to Hydrogen Storage—A Density Functional Computational Investigation","authors":"K. Iyakutti, Rence P. Reji, K. Ajaijawahar, I. Lakshmi, R. Rajeswarapalanichamy, V. J. Surya, A. Karthigeyan, Y. Kawazoe","doi":"10.1002/qua.27467","DOIUrl":null,"url":null,"abstract":"<div>\n \n <p>The interaction of H, H<sub>2</sub>, and MgH<sub>2</sub> with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's p<sub>z</sub> electrons is well brought out. Similar investigations are carried out for H<sub>2</sub>, MgH<sub>2</sub>. In the case of H atom, a H<span></span>C covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H<sub>2</sub> and MgH<sub>2</sub> with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.</p>\n </div>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-08-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27467","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The interaction of H, H2, and MgH2 with graphene is investigated using the density functional theory to explore the possibility of exploiting graphene or functionalized graphene as a hydrogen storage medium. The H atom is positioned at various distances from the graphene surface and the energetics are computed in detail. The extent of interaction of the s electron of H with graphene's pz electrons is well brought out. Similar investigations are carried out for H2, MgH2. In the case of H atom, a HC covalent bond is formed. This process turns out to be a prerequisite for proton transfer through graphene. Interactions of H2 and MgH2 with graphene are different from that of H. It leads to the conclusion that functionalized graphene will better substrate/candidate for applications like hydrogen storage.
期刊介绍:
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.