锂吸附对苯类化合物电子和储氢性能的影响：色散校正的TAO-DFT研究
Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study
摘要：
由于强的静态关联效应和非共价相互作用的存在，用传统的电子结构方法精确预测含n个线性稠合苯环（n = 3 - 8）的锂吸附并苯的电子和储氢性质是非常具有挑战性的.为了应对这一挑战，我们使用我们最近开发的热辅助占据密度泛函理论（TAO-DFT）与色散校正研究这些属性。与纯并苯相反，Li吸附的并苯上的H2分子的结合能在理想的结合能范围内（约20至40 kJ/mol每H2）。此外，Li吸附的并苯的H2重量储存容量在9.9至10.7重量%的范围内，满足美国能源部（USDOE）7.5重量%的最终目标。在我们的研究结果的基础上，锂吸附并苯可以是高容量的贮氢材料可逆吸放氢在环境条件下。
英文摘要：
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very challenging for conventional electronic structure methods. To meet the challenge, we study these properties using our recently developed thermally-assisted-occupation density functional theory (TAO-DFT) with dispersion corrections. In contrast to pure acenes, the binding energies of H2 molecules on Li-adsorbed acenes are in the ideal binding energy range (about 20 to 40 kJ/mol per H2). Besides, the H2 gravimetric storage capacities of Li-adsorbed acenes are in the range of 9.9 to 10.7 wt%, satisfying the United States Department of Energy (USDOE) ultimate target of 7.5 wt%. On the basis of our results, Li-adsorbed acenes can be high-capacity hydrogen storage materials for reversible hydrogen uptake and release at ambient conditions.
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