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首页> 外文期刊>RSC Advances >First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ～0.0) surface
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First-principles study of the adsorption behaviors of Li atoms and LiF on the CFx (x = 1.0, 0.9, 0.8, 0.5, ～0.0) surface

机译：第一原理研究锂原子和LiF在CFX上的吸附行为（x = 1.0,0.9,0.8,0.5,0.0）表面

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摘要

Based on first principles calculation, the adsorption properties of Li atoms and LiF molecules on the fluorographene (CF _( x ) ) surface with different F/C ratios ( x = 1.0, 0.9, 0.8, 0.5 and ～0.0) have been studied in the present work. The calculated binding energy of Li and CF _( x ) is greater than 2.29 eV under different F/C ratios, indicating that the battery has the potential to maintain a high discharge platform during the whole discharge process. But the adsorption energies of LiF on a CF _( x ) layer for different F/C ratios are 0.12–1.04 eV, which means LiF is not easy to desorb from a CF _( x ) surface even at room temperature. It will stay on the surface for a long time and affect the subsequent discharge. Current calculations also show the structure of the CF _( x ) -skeleton will change greatly during the reaction, when there are many unsaturated carbon atoms on the CF _( x ) surface, such as at x = 0.8 and 0.5. Moreover, the discharge voltage is strongly dependent on the discharge site. After discharge, the CF _( x ) -skeleton may continue to relax and release a lot of heat energy.
机译：基于第一个原理计算，研究了Li原子和LiF分子对含氟比率（CF _（x））表面的吸附性能（x = 1.0,0.9,0.8,0.5和〜0.0）现在的工作。在不同的F / C比率下，Li和CF _（X）的计算结合能量大于2.29eV，表明电池在整个放电过程中具有维持高放电平台的可能性。但是，不同F / C比的CF _（X）层的LiF的吸附能量为0.12-1.04eV，这意味着LiF在室温下也不容易解吸来自CF _（x）表面。它将长时间保持在表面并影响随后的放电。当前计算还显示CF _（X） - 骨骼的结构在反应过程中会大大变化，当CF _（x）表面上有许多不饱和碳原子时，例如在x = 0.8和0.5。此外，放电电压强烈取决于排出部位。放电后，CF _（x） - 骨骼可以继续放松并释放大量的热能。

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