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Mg-decorated CN monolayer with enhanced hydrogen storage
Applied Surface Science ( IF 6.7 ) Pub Date : 2024-04-21 , DOI: 10.1016/j.apsusc.2024.160088
Yike Ye , Qian Wu , Chuan Wang , Zhichuan J. Xu

Current hydrogen storage confronts safety and high energy cost challenges. Solid-state hydrogen storage provides an efficient pathway with lower cost and pressure conditions. Here, we perform density functional theory (DFT) calculations measuring the hydrogen storage properties of Mg-decorated CN monolayer. 8Mg@CN structure is confirmed based on energetic and geometric criteria and it can absorb up to 40 H molecules, achieving a high gravimetric density of 8.92 wt% over the US Department of Energy (DOE) target. The polarized H molecules are proven to be physiosorbed on Mg atoms to guarantee desorption. The electronic properties are studied to illustrate the electrostatic attractions between the H molecules and the Mg-decorated CN monolayer. Moreover, the desorption temperatures and adsorption pressures are calculated to illustrate the reversibility of hydrogen storage applications on 8Mg@CN. These results indicate 8Mg@CN could be a promising candidate for hydrogen storage with potentially reversible application.

中文翻译:


具有增强储氢能力的镁装饰 CN 单层



当前的储氢面临安全和高能源成本的挑战。固态储氢提供了一种具有较低成本和压力条件的有效途径。在这里,我们进行密度泛函理论(DFT)计算,测量镁装饰的 CN 单层的储氢性能。 8Mg@CN 结构根据能量和几何标准得到确认,它可以吸收多达 40 个 H 分子,实现超过美国能源部 (DOE) 目标的 8.92 wt% 的高重量密度。事实证明,极化的 H 分子会物理吸附在 Mg 原子上,以保证解吸。研究电子特性以说明 H 分子和 Mg 装饰的 CN 单层之间的静电吸引力。此外,还计算了解吸温度和吸附压力,以说明 8Mg@CN 储氢应用的可逆性。这些结果表明 8Mg@CN 可能是具有潜在可逆应用的储氢候选者。
更新日期:2024-04-21
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