纳米环
密度泛函理论
氮化硼
氢气储存
材料科学
氢
纳米技术
氮化物
化学
计算化学
物理
量子力学
图层(电子)
作者
Qazi Salman Ahmed,Adil Sultan,A. Abrar,Farrah Arshad,Nasir Shahzad,Khurshid Ayub,Tabish Jadoon,Faizan Ullah
摘要
Abstract This study presents Density Functional Theory (DFT) investigation into the hydrogen storage capabilities of B 6 N 6 nanoring. Utilizing the ωB97XD functional and def2TZVP basis set, this research explores the geometric, energetic, and electronic properties of the B 6 N 6 nanoring, highlighting its potential as an efficient material for hydrogen storage. In‐depth analyses of the HOMO‐LUMO electronic density, Natural Bond Orbital (NBO) charge, Non‐Covalent Interactions (NCI), and Density of States (DOS) are conducted to understand the electronic structure changes during hydrogen adsorption. Furthermore, the desorption temperatures of hydrogen from the B 6 N 6 nanoring, as calculated through the Van't Hoff equation, fall within a range considerably higher than the critical point of hydrogen. This finding indicates the practical feasibility of the B 6 N 6 nanoring in hydrogen storage applications. Notably, the hydrogen storage capacity, measured in terms of gravimetric density, shows a significant increase with the addition of hydrogen molecules, reaching a maximum of 9.77% for 8H 2 adsorbed on B 6 N 6 . Overall, this study underscores the B 6 N 6 nanoring as a promising candidate for addressing the current challenges in hydrogen storage, particularly in terms of capacity, stability, and operational temperature.
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