Abdullahi Yusuf Zuntu, Djebablia Ikram, Yoon Tiem Leong, Leng Lim Thong
Department of Physics, Aydin Adnan Menderes University Aydin 09010 Turkey.
Department of Physics, Faculty of Science, Kaduna State University P.M.B. 2339 Kaduna State Nigeria.
RSC Adv. 2024 Dec 12;14(53):39268-39275. doi: 10.1039/d4ra07271e. eCollection 2024 Dec 10.
Porous nanosheets have attracted significant attention as viable options for energy storage materials because of their exceptionally large specific surface areas. A recent study (, 2024, , 33-39) has demonstrated that Li/Na-metalized inorganic BP-biphenylene (b-BP) and graphenylene (g-BP) analogues possess suitable functionalities for hydrogen (H) storage. Herein, we evaluate the H storage performance of alkaline earth metal (AEM = Be, Mg, Ca)-decorated b-BP and g-BP structures based on first-principles density functional theory (DFT) calculations. Our investigations revealed that individual Be and Mg atoms are not stable on pure b-BP and g-BP sheets, and the formation of aggregates is favored due to their low binding energy to these surfaces. However, the binding energy improves for Ca-decorated b-BP (b-BP(Ca)) and g-BP (g-BP(Ca)) structures, forming stable and uniform Ca(Ca) ( and stand for the numbers of Ca atom) coverages on both sides. Under maximum hydrogenation, the b-BP(8Ca) and g-BP(16Ca) structures exhibited the ability to adsorb up to 32H and 48H molecules with average adsorption energy ( ) values of -0.23 eV per H and -0.25 eV per H, respectively. Gravimetric H uptakes of 7.28 wt% and 5.56 wt% were found for b-BP(8Ca)@32H and g-BP(16Ca)@48H systems, exceeding the target of 5.50 wt% set by the US Department of Energy (DOE) to be reached by 2025. Our findings indicate the importance of these b-BP and g-BP sheets for H storage technologies.
多孔纳米片因其超大的比表面积而作为储能材料的可行选择受到了广泛关注。最近的一项研究（，2024，，33 - 39）表明，锂/钠金属化的无机联苯撑（b - BP）和亚苯基（g - BP）类似物具有适合储氢的功能。在此，我们基于第一性原理密度泛函理论（DFT）计算评估了碱土金属（AEM = Be、Mg、Ca）修饰的b - BP和g - BP结构的储氢性能。我们的研究表明，单个的Be和Mg原子在纯b - BP和g - BP片层上不稳定，由于它们与这些表面的结合能较低，有利于形成聚集体。然而，对于Ca修饰的b - BP（b - BP(Ca)）和g - BP（g - BP(Ca)）结构，结合能有所提高，在两侧形成了稳定且均匀的Ca（Ca的数量）覆盖层。在最大氢化状态下，b - BP(8Ca)和g - BP(16Ca)结构分别能够吸附多达32个H分子和48个H分子，平均吸附能（ ）分别为每个H分子 - 0.23 eV和 - 0.25 eV。对于b - BP(8Ca)@32H和g - BP(16Ca)@48H体系，发现其重量储氢量分别为7.28 wt%和5.56 wt%，超过了美国能源部（DOE）设定的到2025年要达到的5.50 wt%的目标。我们的研究结果表明了这些b - BP和g - BP片层对于储氢技术的重要性。
