Habibi Parsa, Vlugt Thijs J H, Dey Poulumi, Moultos Othonas A
Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.
Department of Materials Science and Engineering, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Mekelweg 2, 2628 CD Delft, The Netherlands.
ACS Appl Mater Interfaces. 2021 Sep 15;13(36):43233-43240. doi: 10.1021/acsami.1c09865. Epub 2021 Aug 30.
Two-dimensional (2D) boron-based materials are receiving much attention as H storage media due to the low atomic mass of boron and the stability of decorating alkali metals on the surface, which enhance interactions with H. This work investigates the suitability of Li, Na, and K decorations on 2D honeycomb borophene oxide (BO) for H storage, using dispersion corrected density functional theory (DFT-D2). A high theoretical gravimetric density of 8.3 wt % H is achieved for the Li-decorated BO structure. At saturation, each Li binds to two H with an average binding energy of -0.24 eV/H. Born-Oppenheimer molecular dynamics simulations at temperatures of 100, 300, and 500 K demonstrate the stability of the Li-decorated structure and the H desorption behavior at different temperatures. Our findings indicate that Li-decorated 2D BO is a promising material for reversible H storage and recommend experimental investigation of 2D BO as a potential H storage medium.
二维（2D）硼基材料作为储氢介质正受到广泛关注，这是因为硼的原子质量低，且在其表面修饰碱金属具有稳定性，这增强了与氢的相互作用。本工作使用色散校正密度泛函理论（DFT-D2）研究了锂、钠和钾修饰二维蜂窝状氧化硼烯（BO）用于储氢的适用性。锂修饰的BO结构实现了8.3 wt% H的高理论重量密度。在饱和状态下，每个锂与两个氢结合，平均结合能为-0.24 eV/H。在100、300和500 K温度下的玻恩-奥本海默分子动力学模拟证明了锂修饰结构的稳定性以及不同温度下的氢脱附行为。我们的研究结果表明，锂修饰的二维BO是一种有前景的可逆储氢材料，并建议对二维BO作为潜在储氢介质进行实验研究。
