Penta-SiCN monolayer as a well-balanced performance anode material for Li-ion batteries†

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2023-10-19 DOI:10.1039/D3CP03236A

Xiao-Juan Ye, Xiao-Han Wang, Hong-Bao Cao, Zheng Lu and Chun-Sheng Liu

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引用次数: 0

Abstract

Lithium-ion batteries (LIBs) remain irreplaceable for clean energy storage applications. The intrinsic metallic nature of penta-SiCN ensures its promising application in the electrodes of LIBs. Using first-principles calculations, we evaluate the performance of the intrinsic metallic penta-SiCN monolayer as the anode material for LIBs. Penta-SiCN exhibits a low diffusion energy barrier (0.107 eV) for Li atom migration on Si₁₈C₁₈N₁₈, while the diffusion energy barrier for vacancy migration on Li₁₇Si₁₈C₁₈N₁₈ is only 0.006 eV. Additionally, penta-SiCN possesses a high theoretical capacity of 1485.98 mA h g⁻¹, average open-circuit voltage of 0.97 V, and small volume expansion of 1%. Remarkably, penta-SiCN exhibits robust wettability towards the electrolytes (solvent molecules and metal salts) widely used in commercial LIBs, indicating the excellent compatibility in electrode applications. These intriguing theoretical findings make penta-SiCN a high performance anode material for LIBs.

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Penta-SiCN单层作为一种性能良好的锂离子电池阳极材料。

锂离子电池（LIBs）在清洁能源存储应用中仍然是不可替代的。五SiCN的固有金属性质确保了其在LIBs电极中的良好应用前景。使用第一性原理计算，我们评估了本征金属五SiCN单层作为LIBs阳极材料的性能。Penta-SiCN在Si18C18N18上对Li原子迁移表现出较低的扩散能垒（0.107eV），而在Li17Si18C18N1上空位迁移的扩散能势垒仅为0.006eV。此外，Penta-SiCN具有1485.98mAhg-1的高理论容量、0.97V的平均开路电压和1%的小体积膨胀。值得注意的是，penta-SiCN对商业LIBs中广泛使用的电解质（溶剂分子和金属盐）表现出强大的润湿性，表明其在电极应用中具有优异的兼容性。这些有趣的理论发现使penta-SiCN成为LIBs的高性能阳极材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.