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Ab Initio Screening of Doped Mg(AlH4)(2) Systems for Conversion-Type Lithium Storage
Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
Shandong Management Univ, Jinan 250100, Shandong, Peoples R China.
Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
Shandong Univ, Minist Educ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
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2019 (English)In: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 12, no 16, article id 2599Article in journal (Refereed) Published
Abstract [en]

In this work, we have explored the potential applications of pure and various doped Mg(AlH4)(2) as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg(-1) with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications.

Place, publisher, year, edition, pages
MDPI, 2019. Vol. 12, no 16, article id 2599
Keywords [en]
conversion electrode, doping design, lithium storage, light metal hydrides, density functional theory, electronic structures
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-394644DOI: 10.3390/ma12162599ISI: 000484464800100PubMedID: 31443234OAI: oai:DiVA.org:uu-394644DiVA, id: diva2:1362024
Funder
Swedish Research CouncilSwedish National Infrastructure for Computing (SNIC)Available from: 2019-10-17 Created: 2019-10-17 Last updated: 2019-10-17Bibliographically approved

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