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B₃C₂N₃单层与空缺缺陷装饰作为潜在的储存系统:一个DFT研究

Rezvan Rahimi^1,2, Mohammad Solimannejad^1,2, Yafei Zhang³

¹Department of Chemistry, Faculty of Science, Arak University, Arak 3848177584, Iran. r-rahimi@araku.ac.ir.

Physical chemistry chemical physics : PCCP

|December 15, 2025

概括

用修改的B3C2N3单层显示出对储存的希望. 8Li-V_C配置实现了8.4 wt%的容量和256 K附近的高效H2脱吸.

科学领域:

材料科学材料科学材料科学
化学工程是化学工程的重要组成部分.
纳米技术纳米技术

背景情况:

开发高效的存材料对于清洁能源技术至关重要.
二维 (2D) 材料为气体吸附和储存提供了独特的特性.
-碳- (B3C2N3) 单层正在成为这些应用的潜在候选者.

研究的目的:

为了研究原始和缺陷工程B3C2N3单层修改的储存能力.
评估各种配置以获得最佳的吸附,结合能,储存能力和脱吸温度.
探索这些装饰系统的电子和分子稳定性.

主要方法:

用周期密度函数理论 (DFT) 的计算来建模B3C2N3单层.
系统计算了和分子的吸附和结合能.
*Ab initio*分子动力学模拟用于评估动态和热性质.

主要成果:

最稳定的配置,20H2@8Li-V_C,表现出每H2分子的有利吸附能量为-0.199 eV.
这种配置实现了8.4%的重力度储能量.
在大约256 K时,预测有效的溶解.

结论:

用修改的B3C2N3单层,特别是8Li-V_C配置,对实际的储存具有很大的潜力.
该研究提供了对这些二维材料中控制吸附和脱吸的机制的宝贵见解.
对8Li-V_C排列的进一步研究可以指导先进储存解决方案的开发.

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