Adsorption and destruction of the nerve agent sarin (GB) on the pristine and hydroxylated/water surfaces of copper oxides have been investigated by extensive first-principles calculations, and the unsaturated Cu site in both CuO(111) and Cu₂O(111) surfaces was predicted to have strong GB-adsorption ability through its bonding interaction with the phosphoryl oxygen of sarin. Decomposition of GB on the surface mainly proceeds through the fission of the P–F bond, and the predicted energy spans are 106.3 and 109.5 kJ/mol on the pristine and hydroxylated CuO(111) surfaces, respectively. In comparison with CuO(111), the pristine Cu₂O(111) surface has a relatively strong binding interaction with GB, and the wet Cu₂O(111) surface can effectively degrade GB under mild conditions with the energy span of 77.0 kJ/mol. The Cu₂O(111) surface has more exposed and unsaturated Cu sites, compared to CuO(111), and their different electronic and surface structures are responsible for their distinct activities toward the decontamination of GB. Overall, both copper oxides may be used as the very promising protective materials to decontaminate GB, and the molecular-level knowledge about adsorption and decomposition of nerve agents (NAs) on related decontamination materials is essential for development of chemical protection strategies.

中文翻译：

---

沙林在干湿 Cu2O(111) 和 CuO(111) 表面的吸附和分解：第一性原理计算的洞察

通过广泛的第一性原理计算研究了神经毒剂沙林 (GB) 在氧化铜的原始和羟基化/水表面上的吸附和破坏，以及 CuO(111) 和 Cu ₂ O(111) 中的不饱和 Cu 位点通过与沙林的磷酰氧的键合相互作用，预测表面具有很强的 GB 吸附能力。GB 在表面的分解主要通过 P-F 键的裂变进行，原始和羟基化 CuO(111) 表面的预测能量跨度分别为 106.3 和 109.5 kJ/mol。与 CuO(111) 相比，原始的 Cu ₂ O(111) 表面与 GB 具有较强的结合相互作用，而湿 Cu ₂O(111) 表面可以在温和条件下有效降解 GB，能量跨度为 77.0 kJ/mol。与 CuO(111) 相比，Cu ₂ O(111) 表面具有更多暴露和不饱和的 Cu 位点，并且它们不同的电子和表面结构是它们对 GB 净化的不同活性的原因。总的来说，这两种氧化铜都可以作为非常有前途的 GB 净化保护材料，而有关神经毒剂 (NAs) 在相关净化材料上的吸附和分解的分子水平知识对于化学保护策略的发展至关重要。