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dc.contributor.author선양국-
dc.date.accessioned2018-03-27T00:19:19Z-
dc.date.available2018-03-27T00:19:19Z-
dc.date.issued2013-04-
dc.identifier.citationThe Journal of Physical Chemistry C, 2013, 117(16), P.8041-8049en_US
dc.identifier.issn1932-7447-
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/jp400229n-
dc.identifier.urihttp://hdl.handle.net/20.500.11754/52785-
dc.description.abstractOne of the major problems facing the successful development of Li-O-2 batteries is the decomposition of nonaqueous electrolytes, where the decomposition can be chemical or electrochemical during discharge or charge. In this paper, the decomposition pathways of dimethoxy ethane (DME) by the chemical reaction with the major discharge product; Li2O2, are investigated using theoretical methods. The computations were carried out using small Li2O2 clusters as models for potential sites on Li2O2 surfaces Both hydrogen and proton abstraction mechanisms were considered. The computations suggest that the most favorable decomposition of ether solvents occurs on certain sites on the lithium peroxide surfaces involving hydrogen abstraction followed by reaction with oxygen, which leads to oxidized species such as aldehydes and carboxylates as well as LiOH on the surface of the lithium peroxide. The most favorable site is a Li-O-Li site that may be present on small nanoparticles or as a defect site on a surface. The decomposition route initiated by the proton abstraction from the secondary position of DME by the singlet cluster (O-O site) requires a much larger enthalpy of activation, and subsequent reactions may require the presence of oxygen or superoxide. Thus, pathways involving proton abstraction are less likely than that involving hydrogen abstraction. This type of electrolyte decomposition (electrolyte with hydrogen atoms) may influence the cell performance including the crystal growth, nanomorphologies of the discharge products, and charge overpotential.en_US
dc.description.sponsorshipThis work was supported by the U.S. Department of Energy Office of Basic Energy Science-Division of Materials Science and Engineering under contract DE-AC02-06CH11357. This work was also supported by the Human Resources Development of the Korea Institute of Energy Technology Evaluation of Planning (KETEP) grant funded by the Korea government of Ministry of Knowledge Economy (No. 20114010203150). We gratefully acknowledge the computing resources provided on "Fusion," a 320-node computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We also acknowledge grants of computer time from EMSL, a national scientific user facility located at the Pacific Northwest National Laboratory.en_US
dc.language.isoenen_US
dc.publisherAmer Chemical SOCen_US
dc.subjectLITHIUM-AIR BATTERIESen_US
dc.subjectETHER-BASED ELECTROLYTESen_US
dc.subjectCARBONATE ELECTROLYTESen_US
dc.subjectOXYGEN BATTERYen_US
dc.subjectSUPEROXIDEen_US
dc.subjectPRODUCTSen_US
dc.subjectPERSPECTIVEen_US
dc.subjectCHALLENGESen_US
dc.subjectREACTIVITYen_US
dc.subjectSTABILITYen_US
dc.titleInteractions of Dimethoxy Ethane with Li2O2 Clusters and Likely Decomposition Mechanisms for Li-O-2 Batteriesen_US
dc.typeArticleen_US
dc.relation.no16-
dc.relation.volume117-
dc.identifier.doi10.1021/jp400229n-
dc.relation.page8041-8049-
dc.relation.journalJOURNAL OF PHYSICAL CHEMISTRY C-
dc.contributor.googleauthorAssary, Rajeev S-
dc.contributor.googleauthorLau, Kah Chun-
dc.contributor.googleauthorAmine, Khalil-
dc.contributor.googleauthorSun, Yang-Kook-
dc.contributor.googleauthorCurtiss, Larry A-
dc.relation.code2013010915-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF ENGINEERING[S]-
dc.sector.departmentDEPARTMENT OF ENERGY ENGINEERING-
dc.identifier.pidyksun-
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COLLEGE OF ENGINEERING[S](공과대학) > ENERGY ENGINEERING(에너지공학과) > Articles
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