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Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage
Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
Shandong Univ, Key Lab Liquid Solid Struct Evolut & Proc Mat, Minist Educ, Shenzhen 518057, Peoples R China;Shandong Univ, Shenzhen Inst, Shenzhen 518057, Peoples R China.
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2019 (English)In: Crystals, ISSN 2073-4352, Vol. 9, no 5, article id 254Article in journal (Refereed) Published
Abstract [en]

In this work, we have compared the potential applications of nine different elements doped Mg2NiH4 as conversion-type electrode materials in Li-ion batteries by means of state-of-the-art Density functional theory calculations. The electrochemical properties, such as specific capacity, volume change and average voltage, as well as the atomic and electronic structures of different doped systems have been investigated. The Na doping can improve the electrochemical capacity of the pristine material. Si and Ti doping can reduce the band gap and benefit the electronic conductivity of electrode materials. All of the nine doping elements can help to reduce the average voltage of negative electrodes and lead to reasonable volume changes. According to the computational screening, the Na, Si and Ti doping elements are thought to be promising to enhance the comprehensive properties of pure material. This theoretical study is proposed to encourage and expedite the development of metal-hydrides based lithium-storage materials.

Place, publisher, year, edition, pages
MDPI , 2019. Vol. 9, no 5, article id 254
Keywords [en]
conversion electrode materials, doping, metal hydrides, lithium storage, first-principles
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-390537DOI: 10.3390/cryst9050254ISI: 000472674400030OAI: oai:DiVA.org:uu-390537DiVA, id: diva2:1342105
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Swedish Research CouncilAvailable from: 2019-08-12 Created: 2019-08-12 Last updated: 2019-08-12Bibliographically approved

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