Sc和Y功能化[1，1]对环芳的可逆储氢性能：密度泛函研究
Reversible hydrogen storage capacity of Sc and Y functionalized [1,1]paracyclophane: Insights from density functional study
摘要：
本文报道了用色散校正的密度泛函理论计算Sc和Y官能化的[1，1]对环芳的储氢和放氢能力。Sc和Y原子与[1，1]对环芳烷的苯环形成强键。在[1，1]对环芳烷上官能化的每个Sc和Y原子通过Kubas相互作用吸附多达6个H2分子，分别实现高达8.22重量%和6.33重量%的最大重量密度。计算的平均氢吸附能（0.36 eV）低于化学吸附，但高于物理吸附过程。动力学稳定性通过HOMO-LUMO间隙和不同的全球反应描述符进行了验证。ADM分子动力学模拟揭示了H2分子在充分高于室温时的吸附可逆性和主体材料在500 K时的固态性。在1个大气压下，Sc和Y修饰体系的平均Van 'tHoff脱附温度分别为439 K和412 K。估计的可再生氢容量被发现为5.92wt%和5.87wt%的氢，其满足美国能源部的氢能标准（到2025年）。因此，我们认为Sc和Y官能化的[1，1]对环芳烷可以被认为是一种在环境中具有潜在可逆性的贮氢材料。
英文摘要：
This work reports the hydrogen storage, and delivery capacities of Sc and Y functionalized [1,1]paracyclophane using dispersion corrected density functional theory calculations. The Sc and Y atoms are bind strongly with benzene rings of [1,1]paracyclophane. Each Sc and Y atom functionalized over [1,1]paracyclophane adsorb up to 6 H2 molecules via Kubas interaction achieving maximum gravimetric density up to 8.22 wt% and 6.33 wt%, respectively. The calculated average hydrogen adsorption energy (0.36 eV) is lower than the chemisorption but higher than the physisorption process. The kinetic stabilities are verified through the HOMO-LUMO gap and different global reactive descriptors. ADMP molecular dynamics simulations reveal the reversibility of adsorbed H2 molecules at sufficiently above the room temperature and the solidity of host material at 500 K. Average Van't Hoff desorption temperature for Sc and Y decorated system was calculated to be 439 K and 412 K respectively at 1 atm of pressure. The estimated thermodynamically usable hydrogen capacities are found to be 5.92 wt% and 5.87 wt% of hydrogen which fulfil the hydrogen energy criteria (by 2025) of US-DOE. Hence, we believe that Sc and Y functionalized [1,1]paracyclophane can be considered as a thermodynamically viable, and potential reversible hydrogen storage materials at ambient environment.
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