Abstract Density functional theory calculations were performed to examine the geometries, electronic structures and thermodynamic properties of high hydrogen storage performances media of Co and Pt functionalized two different sites of carbon doped h-BN nanosheets named CB-doped and CN-doped h-BN. Fundamental aspects such as interaction energy, frontier orbitals, natural bond orbital, charge transfer, molecular electrostatic potential and the partial density of states are demonstrated to analyze the adsorption properties of H2 molecules. The Co-CB-BN, Co-CN-BN, Pt-CB-BN, and Pt-CN-BN systems yielded the gravimetric densities 12.958, 11.833, 4.937 and 4.944%, respectively. Our results revealed that H2 molecules are introduced sequentially on the Co and Pt that decorated upper and lower of CB-doped h-BN and the H2 uptake capacity are found to be 24.909 and 10.788% respectively, well above the gravimetric DOE target is achievable. In addition, two binding mechanisms contribute to the adsorption of hydrogen molecules have been discussed: (i) polarization of the H2 under the electric field produced by the decorated Co and Pt (ii) hybridization with σ orbitals of H2. The hydrogen desorption enthalpy and temperatures suggest that the Co and Pt at CB-doped and CN-doped BN are easy to desorb hydrogen molecules. These results lead to open a prospect of a promising and excellent nanostructural system to enhance the hydrogen storage performances at ambient temperature with application to fuel cells. Finally, unless the attack of oxygen, water and carbon monoxide to the surface is restricted, its strong binding to the design frameworks will block any practical application site for hydrogen storage.

中文翻译：

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Co和Pt功能化h-BN纳米片储氢能力的增强：理论研究

摘要 通过密度泛函理论计算，研究了 Co 和 Pt 的高储氢性能介质的几何形状、电子结构和热力学性质，它们官能化了碳掺杂 h-BN 纳米片的两个不同位点，即 CB 掺杂和 CN 掺杂 h-BN。展示了相互作用能、前沿轨道、自然键轨道、电荷转移、分子静电势和部分态密度等基本方面来分析 H2 分子的吸附特性。Co-CB-BN、Co-CN-BN、Pt-CB-BN 和 Pt-CN-BN 系统的重量密度分别为 12.958、11.833、4.937 和 4.944%。我们的结果表明，H2 分子依次引入到装饰 CB 掺杂 h-BN 上下的 Co 和 Pt 上，发现 H2 吸收能力为 24。分别为 909% 和 10.788%，远高于 DOE 的重力目标是可以实现的。此外，已经讨论了两种有助于氢分子吸附的结合机制：（i）在装饰的 Co 和 Pt 产生的电场下 H2 的极化（ii）与 H2 的 σ 轨道杂交。氢解吸焓和温度表明 CB 掺杂和 CN 掺杂的 BN 中的 Co 和 Pt 易于解吸氢分子。这些结果为一种有前途且优异的纳米结构系统开辟了前景，以提高环境温度下的储氢性能并应用于燃料电池。最后，除非氧气、水和一氧化碳对表面的攻击受到限制，否则它与设计框架的强结合将阻止任何实际的储氢应用场所。