Room-Temperature Reversible Hydrogen Storage in Scandium-Decorated [6]Cycloparaphenylene: Computational Insights

Energy Storage Pub Date : 2024-11-10 DOI:10.1002/est2.70093
Smruti Ranjan Parida, Rakesh Kumar Sahoo, Ankita Jaiswal, Paramjit Kour, Brahmananda Chakraborty, Sridhar Sahu
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Abstract

This study discusses the hydrogen storage and delivery capacity of Sc-decorated [6]cycloparaphenylene ([6]CPP) using dispersion-corrected density functional theory calculations (DFT + D3). The scandium atoms are decorated over [6]CPP via Dewar coordination with an average binding energy of 1.33 eV. Each Sc atom stores up to 5H2 molecules in quasi-molecular form at an average adsorption energy ranging from 0.23 to 0.36 eV/H2. The system's stability before and after H2 adsorption is checked using reactivity parameters. The maximum hydrogen gravimetric capacity of the system is found to be 7.68 wt% at low temperatures at 1–60 bar pressure. With an increase in temperature (300–420 K), the gravimetric density is more than 5.5 wt% (US-DOE target) below 60 bar. Atom-Centered Density Matrix Propagation (ADMP)-molecular dynamics (MD) simulations reveal that the desorption of H2 molecules from [6]CPP starts at around 300 K/1 bar, and complete desorption occurs above 480 K. The minimum Van't Hoff desorption temperature for [6]CPP-Sc is 296.9 K at 1 atm pressure. Insignificant change in the structure of [6]CPP-Sc during adsorption and desorption processes promises stability and reversibility of the system. Hence, we believe that Sc-decorated [6]CPP can be a promising candidate for hydrogen storage applications.

Abstract Image

钪蜕变的 [6]Cycloparaphenylene 中的室温可逆氢存储:计算见解
本研究利用色散校正密度泛函理论计算(DFT + D3)讨论了钪装饰[6]环联苯([6]CPP)的储氢和输氢能力。钪原子通过杜瓦配位装饰在 [6]CPP 上,平均结合能为 1.33 eV。每个钪原子以准分子形式储存多达 5 个 H2 分子,平均吸附能在 0.23 至 0.36 eV/H2 之间。利用反应性参数检测了系统在吸附 H2 前后的稳定性。结果发现,在低温、1-60 巴压力下,该系统的最大氢重力容量为 7.68 wt%。随着温度的升高(300-420 K),在低于 60 bar 的压力下,氢的重量密度超过 5.5 wt%(US-DOE 目标)。原子中心密度矩阵传播(ADMP)-分子动力学(MD)模拟显示,[6]CPP 中的 H2 分子在 300 K/1 bar 左右开始解吸,在 480 K 以上完全解吸。在吸附和解吸过程中,[6]CPP-Sc 的结构变化不大,这表明该体系具有稳定性和可逆性。因此,我们认为掺杂了鳞片的 [6]CPP 有希望成为储氢应用的候选材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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