Modulation of charge in C9N4 monolayer for a high-capacity hydrogen storage as a switchable strategy

IF 6.5 2区物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Frontiers of Physics Pub Date : 2024-03-06 DOI:10.1007/s11467-023-1385-0

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Abstract

Developing advanced hydrogen storage materials with high capacity and efficient reversibility is a crucial aspect for utilizing hydrogen source as a promising alternate to fossil fuels. In this paper, we have systematically investigated the hydrogen storage properties of neutral and negatively charged C₉N₄ monolayer based on density functional theory (DFT). Our foundings indicate that injecting additional electrons into the adsorbent significantly boosts the adsorption capacity of C₉N₄ monolayer to H₂ molecules. The gravimetric density of negatively charged C₉N₄ monolayer can reach up to 10.80 wt% when fully covered with hydrogen. Unlike other hydrogen storage methods, the storage and release processes happen automatically upon introducing or removing extra electrons. Moreover, these operations can be easily adjusted through activating or deactivating the charging voltage. As a result, the method is easily reversible and has tunable kinetics without requiring particular activators. Significantly, C₉N₄ is proved to be a suitable candidate for efficient electron injection/release due to its well electrical conductivity. Our work can serve as a valuable guide in the quest for a novel category of materials for hydrogen storage with high capacity. Abstract Image

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调控 C9N4 单层中的电荷以实现高容量氢储存的可切换策略

摘要开发具有高容量和高效可逆性的先进储氢材料是利用氢源作为化石燃料替代品的一个重要方面。本文基于密度泛函理论（DFT）系统地研究了中性和带负电的 C9N4 单层的储氢特性。研究结果表明，向吸附剂中注入额外的电子可显著提高 C9N4 单层对 H2 分子的吸附能力。带负电荷的 C9N4 单层在完全被氢气覆盖时的重量密度可达 10.80 wt%。与其他储氢方法不同的是，在引入或移除额外电子时，储氢和释氢过程会自动进行。此外，这些操作可以通过激活或关闭充电电压轻松调整。因此，这种方法很容易逆转，而且无需特定的激活剂就能调节动力学。值得注意的是，C9N4 因其良好的导电性而被证明是高效电子注入/释放的合适候选材料。我们的研究成果可以为寻找新型高容量储氢材料提供宝贵的指导。

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来源期刊

Frontiers of Physics PHYSICS, MULTIDISCIPLINARY-

CiteScore

9.20

自引率

9.30%

发文量

898

审稿时长

6-12 weeks

期刊介绍： Frontiers of Physics is an international peer-reviewed journal dedicated to showcasing the latest advancements and significant progress in various research areas within the field of physics. The journal's scope is broad, covering a range of topics that include: Quantum computation and quantum information Atomic, molecular, and optical physics Condensed matter physics, material sciences, and interdisciplinary research Particle, nuclear physics, astrophysics, and cosmology The journal's mission is to highlight frontier achievements, hot topics, and cross-disciplinary points in physics, facilitating communication and idea exchange among physicists both in China and internationally. It serves as a platform for researchers to share their findings and insights, fostering collaboration and innovation across different areas of physics.