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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries
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Functionalized Two-Dimensional Nanoporous Graphene as Efficient Global Anode Materials for Li-, Na-, K-, Mg-, and Ca-Ion Batteries

机译：官能化二维纳米电孔石墨烯作为Li-，Na-，K-，Mg-和Ca离子电池的有效全球阳极材料

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摘要

Two-dimensional nanoporous graphene (NPG) with uniformly distributed nanopores has been synthesized recently and shown remarkable electronic, mechanical, thermal, and optical properties with potential applications in several fields. Here, we explore the potential application of NPG as an anode material for Li-, Na-, K-, Mg-, and Ca-ion batteries. We use density functional theory calculations to study structural properties, defect formation energies, metal binding energies, charge analysis, and electronic structures of NPG monolayers. Pristine NPG can bind effectively K+ cations but cannot sufficiently bind the other metal cations strongly, which is a prerequisite of an efficient anode material. However, upon substitution with oxygen-rich functional groups (e.g., O, OH, and COOH) and doping with heteroatoms (B, N, P, and S), the metal binding ability of NPG is significantly enhanced. Of the considered systems, the S-doped NPG (S-NPG) binds the metal cations most strongly with binding energies of -3.87 (Li), -3.28 (Na), -3.37 (K), -3.68 (Mg), and -4.97 (Ca) eV, followed by P-NPG, O-NPG, B-NPG, and N-NPG. Of the substituted NPG systems, O-substituted NPG exhibits the strongest metal binding with binding energies of -3.30 (Li), -2.62 (Na), -2.89 (K), -1.67 (Mg), and -3.40 eV (Ca). Bader charge analysis and Roby-Gould bond indices show that a significant amount of charge is transferred from the metal cations to the functionalized NPG monolayers. Electronic properties were studied by density of states plots, and all the systems were found to be metallic upon the introduction of metal cations. These results suggest that functionalized NPG could be used as a global anode material for Li-, Na-, K-, Mg-, and Ca-ion batteries.
机译：二维纳米孔石墨烯（NPG）最近已经合成了均匀分布的纳米孔，并以几个领域的潜在应用示出了显着的电子，机械，热和光学性能。这里，我们探讨了NPG作为Li-，Na-，K - ，Mg-和Ca离子电池的阳极材料的潜在应用。我们使用密度函数理论计算来研究结构性，缺陷形成能量，金属粘合能，电荷分析和电子结构的NPG单层。原始NPG可以有效地结合K +阳离子，但不能强烈地粘合其他金属阳离子，这是一种有效阳极材料的先决条件。然而，在用富氧的官能团（例如，O，OH和COOH）取代并用杂原子（B，N，P和S）掺杂，NPG的金属结合能力显着提高。在考虑的系统中，S掺杂的NPG（S-NPG）与-3.87（Li），-3.28（Na），-3.37（K），-3.68（Mg）的结合能量结合，最强烈地结合最强的金属阳离子。 -4.97（CA）EV，其次是P-NPG，O-NPG，B-NPG和N-NPG。取代的NPG系统中，O取代的NPG与-3.30（Li），-2.62（Na），-2.89（K），-1.67（Mg），-3.40eV（CA）的结合能量具有最强的金属结合。 。 Bader Charge Accorish和Roby-Gould键指标表明，大量的电荷从金属阳离子转移到官能化的NPG单层。通过各种地块的密度研究了电子性质，并且在引入金属阳离子时发现所有系统都是金属。这些结果表明，官能化的NPG可用作Li - ，Na-，K，Mg-和Ca离子电池的全球阳极材料。

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