Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries
| dc.contributor.author | Eglitis, Roberts | |
| dc.date.accessioned | 2020-08-19T16:52:38Z | |
| dc.date.available | 2020-08-19T16:52:38Z | |
| dc.date.issued | 2019 | |
| dc.description | The presented study has been financed via the Latvian Science Council Grant No. 2018/2-0083. The author is grateful to Professors M. R. Philpott, G. Ceder and G. Borstel for many stimulating discussions during his work at Singapore. We performed all our ab initio calculations at North German Parallel Computer Center located at Hannover (HLRN). | en_US |
| dc.description.abstract | Current commercially available rechargeable Li-ion batteries, for example LiCoO2, are working mostly in the 4 V regime. One often suggested possibility to improve the effectivity of Li-ion batteries are the creation of the 5 V cathode materials. We performed quantum mechanical calculations on the average battery voltage for the Li2CoxMn4−xO8 (x = 0, 1, 2, 3 and 4) cathode materials by means of the WIEN2k computer program package. The calculated average battery voltages for x = 0, 1, 2, 3 and 4 are equal to 3.95, 5, 4.47, 4.19 and 3.99 V. Our ab initio calculation results are compared with the available experimental data for x = 0, 1, 2 and 4 which are equal to 4, 5, 5 and 4 V. Thereby, for the Li2Co1Mn3O8 battery cathode material, our calculated average battery voltage around 5 V is in perfect agreement with the experimentally available battery voltage value of 5 Volt. Nevertheless, our calculated average battery voltage is underestimated (4.47 V) for the Li2Co2Mn2O8 cathode material, which also experimentally exhibits the 5 V voltage. | en_US |
| dc.description.sponsorship | Latvian Council of Science 2018/2-0083; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART² | en_US |
| dc.identifier.doi | 10.1142/S0217979219501510 | |
| dc.identifier.issn | 0217-9792 | |
| dc.identifier.uri | https://dspace.lu.lv/dspace/handle/7/52397 | |
| dc.language.iso | eng | en_US |
| dc.publisher | World Scientific Publishing Co. Pte Ltd | en_US |
| dc.relation | info:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART² | en_US |
| dc.relation.ispartofseries | International Journal of Modern Physics B;33 (15), 1950151 | |
| dc.rights | info:eu-repo/semantics/openAccess | en_US |
| dc.subject | 5 V rechargeable Li-ion battery | en_US |
| dc.subject | Li2Co1Mn3O8 cathode material | en_US |
| dc.subject | average voltage | en_US |
| dc.subject | Research Subject Categories::NATURAL SCIENCES:Physics | en_US |
| dc.title | Ab initio calculations of Li2(Co, Mn)O8 solid solutions for rechargeable batteries | en_US |
| dc.type | info:eu-repo/semantics/article | en_US |