Ghulam Nabi , Zubia Razzaq , Muhammad Shakil , Abdul Rehman , Ahmed Nadeem , Khuram Shahzad Ahmad , Mudassar Maraj
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引用次数: 0
摘要
由于工业需求量大，我们利用 DFT 研究了碱金属（AMs）的 H2 储存显示，包括锂、纳和钾装饰砷烯。通过几何优化和声子色散，确认了 Li、Na 和 K 装饰砷烯的结构完整性。砷烯上的 Li、Na 和 K 的结合能值分别为 -2.607 eV、-2.263 eV 和 -1.993 eV，表明 Li 的结合最为牢固，具有最大的氢吸附能力。单个锂原子装饰可吸附三个 H2 分子，每个 H2 的平均吸附能为 -0.125 eV。而在多个锂原子吸附的情况下，每个锂原子能够物理捕获两个氢气，平均吸附能为每个氢气-0.131 电子伏特，可逆重力容量为 3.85%。本研究旨在为未来潜在的储氢材料提供启示。
Promising hydrogen storage performance of alkali metal (Li, Na, K) decorated arsenene: A DFT study
Owing to high industrial demand, H2 stocking display of alkali metals (AMs) including Li, Na, and K decorated arsenene is investigated utilizing DFT. The structure integrity for Li, Na, and K decorated arsenene is confirmed through geometry optimization and phonon dispersions. The firm bindings confirmations are noted for Li, Na and K above arsenene with binding energy values i.e. −2.607 eV, −2.263 eV and −1.993 eV respectively depicting Li as most stable with maximum hydrogen adsorption. A single Li atom decoration can adsorb three H2 molecules with average value of adsorption energy −0.125 eV per H2. While in the case of multiple Li atom adsorption, each Li atom is competent to physically capture two H2 with mean adsorption energy −0.131 electron volt per H2 with the reversible gravimetric capacity of 3.85 %. The present endeavor intends to provide insight into potential hydrogen storage materials in the future.
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The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.
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