Structural Transformation of MXene (V2C, Cr2C, and Ta2C) with O Groups during Lithiation : A First-Principles Investigation
For high capacities and extremely fast charging rates, two-dimensional (2D) crystals exhibit a significant promising application on lithium-ion batteries. With density functional calculations, this paper systematically investigated the Li storage properties of eight 2D M2CO2 (M = V, Cr, Ta, Sc, Ti, Zr, Nb, and Hf), which are the recently synthesized transition-metal carbides (called MXenes) with O groups. According to whether the structural transformation occurs or not during the adsorption of the first Li layer, the adsorption of Li can be grouped into two types: V-type (V2CO2, Cr2CO2, and Ta2CO2) and Sc-type (Sc2CO2, Ti2CO2, Zr2CO2, Nb2CO2, and Hf2CO2). The structural transformation behaviors of V-type are reversible during lithiation/delithiation and are confirmed by ab initio molecular dynamic simulations. Except for Nb-MXene, the V-type prefers the sandwich H2H1T-M2CO2Li4 structure and the Sc-type prefers the TH1H2-M2CO2Li4 structure during the adsorption of the second Li layer. The H2H1T-M2CO2Li4 structure of O layer sandwiched by two Li layers preferred by V-type can prevent forming Li dendrite and therefore stabilize the lithiated system. The tendency of O bonding to Li rather than M in V-type is bigger than that in Sc-type, which causes that the sandwich structure of H2H1T-M2CO2Li4 is more suitable for V-type than Sc-type.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2016 |
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| Erschienen: |
2016 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:8 |
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| Enthalten in: |
ACS applied materials & interfaces - 8(2016), 1 vom: 13. Jan., Seite 74-81 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Sun, Dandan [VerfasserIn] |
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| Links: |
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| Themen: |
Journal Article |
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| Anmerkungen: |
Date Completed 17.05.2016 Date Revised 13.01.2016 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1021/acsami.5b03863 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM255892101 |
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| 100 | 1 | |a Sun, Dandan |e verfasserin |4 aut | |
| 245 | 1 | 0 | |a Structural Transformation of MXene (V2C, Cr2C, and Ta2C) with O Groups during Lithiation |b A First-Principles Investigation |
| 264 | 1 | |c 2016 | |
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| 500 | |a Date Completed 17.05.2016 | ||
| 500 | |a Date Revised 13.01.2016 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a For high capacities and extremely fast charging rates, two-dimensional (2D) crystals exhibit a significant promising application on lithium-ion batteries. With density functional calculations, this paper systematically investigated the Li storage properties of eight 2D M2CO2 (M = V, Cr, Ta, Sc, Ti, Zr, Nb, and Hf), which are the recently synthesized transition-metal carbides (called MXenes) with O groups. According to whether the structural transformation occurs or not during the adsorption of the first Li layer, the adsorption of Li can be grouped into two types: V-type (V2CO2, Cr2CO2, and Ta2CO2) and Sc-type (Sc2CO2, Ti2CO2, Zr2CO2, Nb2CO2, and Hf2CO2). The structural transformation behaviors of V-type are reversible during lithiation/delithiation and are confirmed by ab initio molecular dynamic simulations. Except for Nb-MXene, the V-type prefers the sandwich H2H1T-M2CO2Li4 structure and the Sc-type prefers the TH1H2-M2CO2Li4 structure during the adsorption of the second Li layer. The H2H1T-M2CO2Li4 structure of O layer sandwiched by two Li layers preferred by V-type can prevent forming Li dendrite and therefore stabilize the lithiated system. The tendency of O bonding to Li rather than M in V-type is bigger than that in Sc-type, which causes that the sandwich structure of H2H1T-M2CO2Li4 is more suitable for V-type than Sc-type | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a Li ion batteries | |
| 650 | 4 | |a MXene | |
| 650 | 4 | |a V2CO2 | |
| 650 | 4 | |a structural transformation | |
| 650 | 4 | |a two-dimensional | |
| 700 | 1 | |a Hu, Qianku |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Jinfeng |e verfasserin |4 aut | |
| 700 | 1 | |a Zhang, Xinyu |e verfasserin |4 aut | |
| 700 | 1 | |a Wang, Libo |e verfasserin |4 aut | |
| 700 | 1 | |a Wu, Qinghua |e verfasserin |4 aut | |
| 700 | 1 | |a Zhou, Aiguo |e verfasserin |4 aut | |
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| 856 | 4 | 0 | |u http://dx.doi.org/10.1021/acsami.5b03863 |3 Volltext |
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