当前位置：
X-MOL 学术
›
Phys. Chem. Chem. Phys.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
DFT simulation of the X-ray diffraction pattern of aluminum-ion-intercalated graphite used as the cathode material of the aluminum-ion battery.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-03-03 , DOI: 10.1039/c9cp06394c Jiang Li 1 , Qinghua Liu 2 , Raul Abram Flores 1 , John Lemmon 2 , Thomas Bligaard 3
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-03-03 , DOI: 10.1039/c9cp06394c Jiang Li 1 , Qinghua Liu 2 , Raul Abram Flores 1 , John Lemmon 2 , Thomas Bligaard 3
Affiliation
|
Many breakthroughs have been achieved in rechargeable aluminum-ion battery technologies in recent years. Most recently, operando X-ray diffraction (XRD) combined with density functional theory (DFT) calculations was reported to study the chloroaluminate anion (AlCl4-)-intercalated graphite cathode of the battery. However, there are quite a few discrepancies between the measured and simulated XRD patterns. This work is focused on the simulation of XRD patterns of graphite intercalation compounds (GICs) with DFT calculations. Our results reveal that both the geometry of AlCl4- in graphite and the gallery height of GICs are dependent on the intercalant density. At low intercalant density, the gallery height keeps constant, but at high intercalant densities, the gallery height is linearly related to the intercalant density. Our simulated XRD patterns are highly consistent with the measured operando XRD patterns. Not only do the angles of the peaks match very well, but also the relative intensities and the corresponding electrode capacities show reasonable agreement with the experimental results. The DFT simulation of the XRD pattern provides significant information on the stage index and the charge capacity of the GIC electrode.
中文翻译：
DFT模拟用作铝离子电池正极材料的铝离子嵌入石墨的X射线衍射图。
近年来，可充电铝离子电池技术取得了许多突破。最近，据报道，将操作X射线衍射（XRD）与密度泛函理论（DFT）计算结合起来，用于研究电池的氯铝酸根阴离子（AlCl4-）嵌入的石墨阴极。但是，在实测XRD和模拟XRD模式之间存在很多差异。这项工作的重点是利用DFT计算模拟石墨插层化合物（GIC）的XRD图案。我们的结果表明，石墨中AlCl4-的几何形状和GIC的通道高度都取决于嵌入剂的密度。在低嵌入剂密度下，通道高度保持恒定，但是在高嵌入剂密度下，通道高度与嵌入剂密度线性相关。我们模拟的XRD模式与测得的操作XRD模式高度一致。不仅峰的角度匹配得很好，而且相对强度和相应的电极容量也与实验结果合理地吻合。XRD图案的DFT模拟提供了有关GIC电极的级指数和电荷容量的重要信息。
更新日期：2020-03-12
中文翻译：
DFT模拟用作铝离子电池正极材料的铝离子嵌入石墨的X射线衍射图。
近年来，可充电铝离子电池技术取得了许多突破。最近，据报道，将操作X射线衍射（XRD）与密度泛函理论（DFT）计算结合起来，用于研究电池的氯铝酸根阴离子（AlCl4-）嵌入的石墨阴极。但是，在实测XRD和模拟XRD模式之间存在很多差异。这项工作的重点是利用DFT计算模拟石墨插层化合物（GIC）的XRD图案。我们的结果表明，石墨中AlCl4-的几何形状和GIC的通道高度都取决于嵌入剂的密度。在低嵌入剂密度下，通道高度保持恒定，但是在高嵌入剂密度下，通道高度与嵌入剂密度线性相关。我们模拟的XRD模式与测得的操作XRD模式高度一致。不仅峰的角度匹配得很好，而且相对强度和相应的电极容量也与实验结果合理地吻合。XRD图案的DFT模拟提供了有关GIC电极的级指数和电荷容量的重要信息。
京公网安备 11010802027423号