The utilization and selectivity of single atoms have garnered significant attention among researchers. However, they are easy to agglomerate because of their high surface energy. To overcome this challenge, it is crucial to seek suitable carriers to anchor single metal atoms to achieve optimal performance. In this work, the structures of transition metal single atoms embedded in hexagonal boron nitride (MB₂N₂, M = Fe, Co, Ni, Cu, Zn) are constructed and used for the adsorption and sensing of lithium battery thermal runaway gases (H₂, CO, CO₂, CH₄) through the DFT method. The adsorption behavior of MB₂N₂ was evaluated through the adsorption energy, sensitivity, and recovery time. The calculation results indicate that CoB₂N₂ exhibits strong adsorption capacity for both H₂ and CO. The sensitivity of FeB₂N₂ toward CO is as high as 3.232 × 10¹⁶. Subsequently, the adsorption mechanism was studied through TDOS and PDOS, and the results showed that hybridization between orbitals enhanced the gas adsorption performance. This study presents novel approaches for designing single-atom carriers and developing MB₂N₂ sensors for detecting lithium battery thermal runaway gases.

中文翻译：

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构建嵌入六方氮化硼的单原子活性位点用于锂电池热失控气体的吸附和传感

单原子的利用和选择性引起了研究人员的极大关注。然而，由于它们的表面能较高，因此很容易团聚。为了克服这一挑战，寻找合适的载体来锚定单个金属原子以实现最佳性能至关重要。在这项工作中，构建了嵌入六方氮化硼（MB ₂ N ₂ ，M = Fe，Co，Ni，Cu，Zn）中的过渡金属单原子结构，并将其用于锂电池热失控气体的吸附和传感（ H ₂、CO、CO ₂、CH ₄ )通过DFT方法。通过吸附能、灵敏度和恢复时间评价MB ₂ N ₂的吸附行为。计算结果表明，CoB ₂ N ₂对H _{2和CO均表现出较强的吸附能力。FeB 2} N ₂对CO的灵敏度高达3.232×10 ¹⁶。随后，通过TDOS和PDOS研究了吸附机理，结果表明轨道之间的杂化增强了气体吸附性能。这项研究提出了设计单原子载体和开发用于检测锂电池热失控气体的MB ₂ N _{2传感器的新方法。}