MXenes公司
最大相位
阳极
锂(药物)
材料科学
扩散
插层(化学)
合金
碳化物
化学物理
纳米技术
热力学
物理化学
化学
无机化学
冶金
物理
内分泌学
医学
电极
作者
Daniel Maldonado-Lopez,Jassiel R. Rodríguez,Vilas G. Pol,Ravuri Syamsai,Nirmala Grace Andrews,S.J. Gutiérrez-Ojeda,R. Ponce‐Pérez,María G. Moreno-Armenta,J. Guerrero-Sánchez
出处
期刊:ACS applied energy materials
[American Chemical Society]
日期:2022-01-13
卷期号:5 (2): 1801-1809
被引量:15
标识
DOI:10.1021/acsaem.1c03239
摘要
By first-principles calculation and experimental measurements, we investigated the lithiation process in the Ti4C3 and Ti2Ta2C3 MXenes. Our results show the successful synthesis of the Ti2Ta2C3 MXene with an interlayer distance of 0.4 nm, which supposes the correct delamination of the material. Our measurements also demonstrate that the double-ordered alloy Ti2Ta2C3 can store 4 times the amount of lithium than the pristine Ti4C3 MXene. By DFT calculation, we investigated the stability of the TixTa4–xC3 MXenes. According to the calculations, five MXenes are stable, where the most stable 50% Ta/Ti ratio structure (Ti2Ta2C3) presents a chemically ordered composition. The Li intercalation process─for Ti4C3 and Ti2Ta2C3 MXenes─is carried out as adatoms on the surface, with the T4 site being the most favorable. The chemically ordered MXenes provide better OCV values and can store more Li atoms than the Ti4C3 MXene. Also, the Li diffusion process demonstrates that Ti2Ta2C3 is a more efficient material to be employed as an anode in batteries since it provides the lowest energy barriers. Our results demonstrate the capability of the Ti2Ta2C3 alloy to be employed in energy storage applications thanks to the high stability and capacity to store Li ions in comparison with pristine Ti4C3 MXene.
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