密度泛函理论研究轻金属（Li/Na/Ca）功能化硼磷烯用于可逆储氢
Density Functional Theory Study of Light Metal (Li/Na/Ca) Functionalized Borophosphene for Reversible Hydrogen Storage
AI总结：
该研究利用密度泛函理论，探讨了Li、Na、Ca修饰硼磷烯的储氢性能，发现修饰显著提升结合能与质量密度，且吸附原子能量势垒较高，具备良好的可逆储氢潜力。
摘要：
通过Li、Na和Ca修饰，利用密度泛函理论计算研究了硼磷烯的储氢性能。修饰使结合能从-0.047 eV/H2提高到-0.20至-0.42 eV/H2。PDOS和Bader电荷分析阐明了吸附原子修饰在电荷转移和更好结合中的作用。在32个原子的超胞中，单个Li、Na和Ca吸附原子分别最多可吸附10、12和20个H2分子。由结合能计算了解吸温度。在125至531 K温度范围内可实现修饰硼磷烯中储存分子的完全释放。此外，在基底多个位点进行修饰以评估理论质量密度。Li、Na和Ca过载时，获得的质量密度分别为6.22%、5.34%和6.08%。NEB结果表明吸附原子的位点间能量势垒比其热能高一个数量级。
英文摘要：
Borophosphene is investigated for hydrogen storage by density functional theory calculations through Li, Na and Ca decoration. Decoration enhances the binding energy from -0.047 eV/H2 to -0.20 -- -0.42 eV/H2. PDOS and Bader charge analysis elucidate the role of adatom decoration in charge transfer and better binding. Up to 10, 12 and 20 H2 molecules can be adsorbed over a single Li, Na and Ca adatom, respectively, in a supercell of 32 atoms. Desorption temperature is calculated from the binding energies. A complete discharge of the stored molecules from decorated borophosphene can be realized in temperature range of 125 to 531 K. Further, decoration at multiple sites of the substrate is performed to evaluate the theoretical gravimetric density. With Li, Na, and Ca overloading, gravimetric densities of 6.22%, 5.34%, and 6.08% are obtained. NEB results show that inter-site energy barriers of the adatoms are larger than their thermal energy by an order.
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