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Atomistic Modeling of Various Doped Mg2NiH4 as Conversion Electrode Materials for Lithium Storage
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- Qian, Zhao (author)
- 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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- Jiang, Guanzhong (author)
- 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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- Ren, Yingying (author)
- 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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- (creator_code:org_t)
- 2019-05-17
- 2019
- English.
- In: Crystals. - : MDPI. - 2073-4352. ; 9:5
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- conversion electrode materials
- doping
- metal hydrides
- lithium storage
- first-principles
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- ref (subject category)
- art (subject category)
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