Abstract The recently synthesized BN-embedded tetrabenzopentacene (BNTBP) molecule has been theoretically studied as a potential candidate for hydrogen storage. The decoration with Li cations has been performed for the enhancement of the hydrogen uptake. DFT and SAPT0 calculations reveal that up to four hydrogen molecules per Li+ have adsorption energy (Ead) of −3.03 to −4.98 kcal/mol, which is close to the optimal range; it is necessary for effective sorption/desorption. The assessed hydrogen capacity of Li+-decorated BNTBP is 4.8 wt%. It has been confirmed that induction and electrostatic interactions play the major role for H2 adsorption in the present case, whereas dispersion ones contribute into Ead very moderately. AIM and IGM analyses have shown that there is non-covalent bonding between Li+ and H2, and the H2 molecules being adsorbed are undissociated ones. Our investigations establish the high potential of Li+-decorated BNTBP for hydrogen storage.

中文翻译：

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BN嵌入的四苯并五苯上的氢吸附作为一种有前途的储能纳米薄片：理论见解

摘要 最近合成的 BN 嵌入的四苯并五苯 (BNTBP) 分子已作为潜在的储氢候选物进行了理论上的研究。已经进行了锂离子装饰以提高氢吸收。DFT 和 SAPT0 计算表明，每个 Li+ 最多四个氢分子的吸附能 (Ead) 为 -3.03 至 -4.98 kcal/mol，接近最佳范围；它是有效吸附/解吸所必需的。Li+ 装饰的 BNTBP 的评估氢容量为 4.8 wt%。已经证实，在本案例中，感应和静电相互作用对 H2 吸附起主要作用，而分散作用对 Ead 的贡献非常温和。AIM 和 IGM 分析表明 Li+ 和 H2 之间存在非共价键，被吸附的 H2 分子是未解离的。我们的研究证实了 Li+ 装饰的 BNTBP 具有很高的储氢潜力。