DC Field | Value | Language |
---|---|---|
dc.contributor.author | Hautier, G | - |
dc.contributor.author | Jain, A | - |
dc.contributor.author | Ong, SP | - |
dc.contributor.author | Kang, B | - |
dc.contributor.author | Moore, C | - |
dc.contributor.author | Doe, R | - |
dc.contributor.author | Ceder, G | - |
dc.date.accessioned | 2016-03-31T09:17:00Z | - |
dc.date.available | 2016-03-31T09:17:00Z | - |
dc.date.created | 2012-01-27 | - |
dc.date.issued | 2011-08-09 | - |
dc.identifier.issn | 0897-4756 | - |
dc.identifier.other | 2011-OAK-0000024589 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/16944 | - |
dc.description.abstract | Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a high-throughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO4 and LiNiPO4). | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.relation.isPartOf | CHEMISTRY OF MATERIALS | - |
dc.subject | Li-ion battery | - |
dc.subject | cathode | - |
dc.subject | phosphates | - |
dc.subject | ab initio | - |
dc.subject | DFT | - |
dc.subject | high-throughput | - |
dc.subject | thermal stability | - |
dc.subject | safety | - |
dc.subject | POSITIVE-ELECTRODE MATERIALS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | EQUAL-TO 1 | - |
dc.subject | CRYSTAL-STRUCTURE | - |
dc.subject | ELECTROCHEMICAL PROPERTIES | - |
dc.subject | 1ST-PRINCIPLES CALCULATIONS | - |
dc.subject | TITANIUM PHOSPHATES | - |
dc.subject | MAGNETIC-PROPERTIES | - |
dc.subject | VANADIUM PHOSPHATE | - |
dc.subject | IRON PYROPHOSPHATE | - |
dc.title | Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations | - |
dc.type | Article | - |
dc.contributor.college | 신소재공학과 | - |
dc.identifier.doi | 10.1021/CM200949V | - |
dc.author.google | Hautier, G | - |
dc.author.google | Jain, A | - |
dc.author.google | Ong, SP | - |
dc.author.google | Kang, B | - |
dc.author.google | Moore, C | - |
dc.author.google | Doe, R | - |
dc.author.google | Ceder, G | - |
dc.relation.volume | 23 | - |
dc.relation.issue | 15 | - |
dc.relation.startpage | 3495 | - |
dc.relation.lastpage | 3508 | - |
dc.contributor.id | 10976747 | - |
dc.relation.journal | CHEMISTRY OF MATERIALS | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | CHEMISTRY OF MATERIALS, v.23, no.15, pp.3495 - 3508 | - |
dc.identifier.wosid | 000293357100014 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 3508 | - |
dc.citation.number | 15 | - |
dc.citation.startPage | 3495 | - |
dc.citation.title | CHEMISTRY OF MATERIALS | - |
dc.citation.volume | 23 | - |
dc.contributor.affiliatedAuthor | Kang, B | - |
dc.identifier.scopusid | 2-s2.0-79961082148 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 192 | - |
dc.description.scptc | 183 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | POSITIVE-ELECTRODE MATERIALS | - |
dc.subject.keywordPlus | CRYSTAL-STRUCTURE | - |
dc.subject.keywordPlus | ELECTROCHEMICAL PERFORMANCE | - |
dc.subject.keywordPlus | MAGNETIC-PROPERTIES | - |
dc.subject.keywordPlus | IRON PYROPHOSPHATE | - |
dc.subject.keywordPlus | COPPER-LITHIUM | - |
dc.subject.keywordPlus | 4 V | - |
dc.subject.keywordPlus | LI | - |
dc.subject.keywordPlus | INTERCALATION | - |
dc.subject.keywordPlus | INSERTION | - |
dc.subject.keywordAuthor | Li-ion battery | - |
dc.subject.keywordAuthor | cathode | - |
dc.subject.keywordAuthor | phosphates | - |
dc.subject.keywordAuthor | ab initio | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | high-throughput | - |
dc.subject.keywordAuthor | thermal stability | - |
dc.subject.keywordAuthor | safety | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Materials Science | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
library@postech.ac.kr Tel: 054-279-2548
Copyrights © by 2017 Pohang University of Science ad Technology All right reserved.