在纤锌矿晶体表面发现天然、致密且稳定的受阻路易斯酸碱对
Finding Natural, Dense, and Stable Frustrated Lewis Pairs on Wurtzite Crystal Surfaces
AI总结：
本文发现纤锌矿结构晶体（如GaN、ZnO和AlP）的(100)和(110)表面可天然形成致密且稳定的受阻路易斯酸碱对，其密度高达7.26×10^14 cm^-2，并能高效活化小分子，为替代贵金属提供了简便方法。
摘要：
表面受阻路易斯酸碱对（SFLPs）为在稳定分子的活化与转化中替代贵金属开辟了新机遇。然而，SFLPs的大规模应用受到复杂构建过程、低表面密度以及对反应环境敏感性的阻碍。在此，发现纤锌矿结构晶体（如GaN、ZnO和AlP）可用于开发天然、致密且稳定的SFLPs。研究表明，SFLPs可天然存在于纤锌矿结构晶体的(100)和(110)表面上。所有表面阳离子和阴离子分别作为SFLPs中的路易斯酸和路易斯碱，使得SFLPs的表面密度高达7.26×10^14 cm^-2。从头算分子动力学模拟表明，SFLPs在高温以及CO和H2O反应气氛下能保持稳定。此外，在这些天然SFLPs上实现了对给定小分子的优异活化性能，这源于SFLPs与小分子之间的最佳轨道重叠。总体而言，这些发现不仅提供了一种获得致密且稳定的SFLPs的简便方法，还揭示了SFLPs易于活化小分子的本质。
英文摘要：
The surface frustrated Lewis pairs (SFLPs) open up new opportunities for substituting noble metals in the activation and conversion of stable molecules. However, the applications of SFLPs on a larger scale are impeded by the complex construction process, low surface density, and sensitivity to the reaction environment. Herein, wurtzite-structured crystals such as GaN, ZnO, and AlP are found for developing natural, dense, and stable SFLPs. It is revealed that the SFLPs can naturally exist on the (100) and (110) surfaces of wurtzite-structured crystals. All the surface cations and anions serve as the Lewis acid and Lewis base in SFLPs, respectively, contributing to the surface density of SFLPs as high as 7.26 x 1014 cm-2. Ab initio molecular dynamics simulations indicate that the SFLPs can keep stable under high temperatures and the reaction atmospheres of CO and H2O. Moreover, outstanding performance for activating the given small molecules is achieved on these natural SFLPs, which originates from the optimal orbital overlap between SFLPs and small molecules. Overall, these findings not only provide a simple method to obtain dense and stable SFLPs but also unfold the nature of SFLPs toward the facile activation of small molecules.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
