Abstract In the wake of blue phosphorene’s theoretical prediction and experimental synthesis, it has emerged as an excellent candidate for anode materials in alkali-metal-ion batteries due to its outstanding electrochemical performance. In the work, we have addressed the impact of edge passivation by both hydrogen (H) and oxygen (O) atoms on single adsorption of different alkali-metal atoms (Li, Na, K) over zigzag blue phosphorene nanoribbons (ZBPNRs) using first-principles calculations. Our results unravel that in the presence of edge H-passivation, the nanoribbon binds alkali-metal atoms inferior to the pristine blue phosphorene with binding energies varying from − 1 . 53 to − 1 . 90 eV . A complete suppression of binding even occurs at the passivated edge. By contrast, the binding of adatoms is substantially enhanced by passivating the edge of the nanoribbon with O atom. The enhancement in binding not only appears at the edge but also extends across the entire nanoribbon under study. More importantly, the edge of O-passivation binds alkali-metal atoms most strongly amongst all sites, with adsorption energies between − 3 . 93 and − 4 . 83 eV . These observations show that the edge O-passivation is highly important to make the adsorption of alkali-metal atoms over ZBPNRs more stable thermodynamically, which can be used to further tailor the nanoribbon’s electronic and magnetic properties. Overall, strengthening of the binding of these alkali-metal atoms to the ZBPNRs of edge O-passivation has clear technological implications for the design and development of electrochemical energy storage devices.

中文翻译：

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单个碱金属原子（Li、Na、K）在边缘钝化的锯齿形蓝色磷烯纳米带上的吸附

摘要 随着蓝磷烯的理论预测和实验合成，其优异的电化学性能已成为碱金属离子电池负极材料的理想候选材料。在这项工作中，我们首先解决了氢 (H) 和氧 (O) 原子边缘钝化对锯齿形蓝色磷烯纳米带 (ZBPNR) 上不同碱金属原子 (Li、Na、K) 单次吸附的影响。 - 原理计算。我们的结果表明，在存在边缘 H 钝化的情况下，纳米带结合碱金属原子低于原始蓝色磷烯，结合能从 - 1 变化。53 到 - 1 。90 电子伏特。甚至在钝化边缘处也会完全抑制结合。相比之下，通过用 O 原子钝化纳米带的边缘，大大增强了吸附原子的结合。结合的增强不仅出现在边缘，而且还延伸到整个研究中的纳米带。更重要的是，在所有位点中，O 钝化的边缘与碱金属原子的结合力最强，吸附能在 - 3 之间。93 和 - 4 。83 电子伏特。这些观察结果表明，边缘 O 钝化对于使碱金属原子在 ZBPNR 上的吸附在热力学上更稳定非常重要，可用于进一步调整纳米带的电子和磁性。总的来说，加强这些碱金属原子与边缘 O 钝化的 ZBPNR 的结合对电化学储能装置的设计和开发具有明显的技术意义。