R-graphyne monolayers as anodic material for future K-ion batteries: A DFT study

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-10-04 DOI:10.1016/j.susc.2025.122860

Narinderjit Singh Sawaran Singh , Shahad Muthana Qasim , Ahmed Aldulaimi , Jameel M.A. Sulaiman , Rafid Jihad Albadr , Waam Nohammed Taher , Mariem Alwan , Hiba Mushtaq , M.A. Diab , Heba A. El-Sabban , Aseel Smerat

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Abstract

In the search for sustainable energy options, finding new, affordable, and reliable anode materials for potassium-ion batteries (KIBs) has become a crucial focus of research. Present research paper presents a potential K anode material in the form of a two-dimensional R-graphyne (R-gyn) monolayer, investigated using first-principles calculations. Stability of R-gyn has been verified through molecular dynamics (MD) simulations, examining both its structure and thermodynamics. Furthermore, an analysis of its electronic structure reveals that the R-gyn monolayer exhibits semi metallic features. Particularly noteworthy is the exceptionally high theoretical specific capacity (TSC) for potassium ions shown by R-gyn, which can reach up to 476.32 mAhg⁻¹. The significant capacity is paired with relatively minor diffusion barriers (95 meV) and advantageous open-circuit voltages (OCVs) ranging between 1.61–0.29 V. These attributes of the suggested R-gyn material suggest its capability to enable high-capacity energy storage and enhance swift ionic diffusion within potassium-ion batteries.

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用作未来k离子电池阳极材料的r -石墨烯单层膜：DFT研究

在寻找可持续能源选择的过程中，为钾离子电池（kib）寻找新的、负担得起的、可靠的阳极材料已经成为研究的一个关键焦点。本研究论文提出了一种二维r -石墨炔（R-gyn）单层形式的潜在K阳极材料，并使用第一性原理计算进行了研究。通过分子动力学（MD）模拟验证了R-gyn的稳定性，考察了其结构和热力学。此外，对其电子结构的分析表明，R-gyn单层具有半金属特征。特别值得注意的是R-gyn对钾离子表现出极高的理论比容量（TSC），可达476.32 mAhg−1。显著的容量与相对较小的扩散势垒（95 meV）和有利的开路电压（ocv）在1.61-0.29 V之间配对。所建议的R-gyn材料的这些属性表明，它能够实现高容量的能量存储，并增强钾离子电池中的快速离子扩散。

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.