轻金属功能化一氧化硼单层作为高效储氢材料：来自DFT模拟的启示
Light-Metal Functionalized Boron Monoxide Monolayers as Efficient Hydrogen Storage Material: Insights from DFT Simulations
AI总结：
本研究通过DFT、AIMD和热力学分析，发现轻金属（Li、Na、K、Ca）功能化的一氧化硼单层具有稳定的晶体结构和高达11.75 wt%的储氢容量，超过美国能源部2025年目标，是极具潜力的材料基储氢介质。
摘要：
极高的质量能量密度、自然丰度、广泛应用和环境友好性使氢（H2）成为清洁能源中的佼佼者。然而，向清洁和可再生能源应用过渡以及实现H2经济需要高效的H2储存介质。基于材料的H2储存是一种可行选择，因为液化和加压储存分别需要超低温（-253°C）和极高压（700 atm）。在这项工作中，我们重点研究了近期合成的、经轻金属（Li、Na、K和Ca）功能化的一氧化硼（BO）单层的卓越H2储存能力。我们采用密度泛函理论（DFT）、从头算分子动力学（AIMD）和热力学分析的计算方法，揭示了极具前景的结果。我们发现，最多四个金属掺杂剂（Li、Na、K和Ca）可以吸附在BO单层上，且结合能非常强。重要的是，这些结合能超过了母体金属块体的内聚能，从而稳定了晶体完整性，这一点已由AIMD模拟证实。BO上的每个金属掺杂剂通过静电和范德华相互作用有效吸附多个H2分子。有趣的是，金属功能化BO单层表现出高达11.75 wt%的极高H2重量容量。这些极具前景的容量超过了美国能源部设定的2025年5.50 wt%的目标。根据相同的指导原则，每个H2分子的平均结合能在-0.17至-0.32 eV范围内。基于Langmuir吸附模型的统计热力学分析研究了实际工作条件下H2的吸附和解吸，进一步支持了金属功能化BO单层在基于材料的H2储存应用中的潜力。
英文摘要：
Exceptionally high energy density by mass, natural abundance, widespread applications, and environmental friendliness make hydrogen (H2) a front-runner among clean energy options. However, the transition toward clean and renewable energy applications and the actualization of H2 economy require an efficient H2 storage medium. Material-based H2 storage is a viable option, as liquefaction and storage under pressure require ultra-low temperature (-253°C) and tremendously high pressure (700 atm), respectively. In this work, we highlight the exceptional H2 storage capabilities of recently synthesized boron monoxide (BO) monolayer functionalized with light metals (Li, Na, K, and Ca). Our computational approach, employing density functional theory (DFT), ab initio molecular dynamics (AIMD), and thermodynamic analysis, reveals promising results. We found that up to four metal dopants (Li, Na, K, and Ca) can be adsorbed onto BO monolayer with significantly strong binding energies. Importantly, these bindings surpass the cohesive counterparts of the parental metal bulks, consequently stabilizing the crystal integrities, as confirmed by AIMD simulations. Each metal dopant on BO efficiently adsorbs multiple H2 molecules through electrostatic and van der Waals interactions. Interestingly, the metal-functionalized BO monolayers exhibit exceptionally high H2 gravimetric capacities up to 11.75 wt%. These promising capacities exceed the 5.50 wt% target set by the US Department of Energy for 2025. Following the same guidelines, the average binding energy per H2 molecule is within the range of -0.17 to -0.32 eV. The adsorption and desorption of H2 under practical working conditions are investigated by Langmuir adsorption model based statistical thermodynamic analysis, further supporting the potential of metal-functionalized BO monolayers for material-based H2 storage applications.
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