Reactive oxygen species (ROS) have been growing as an emerging “hot” topic in antimicrobial applications. However, optimizing antimicrobial activity by enhancing ROS generation remains a formidable challenge. Here, using bassanite as a proof of concept, the facet engineering of bassanite matrix can enhance the ROS generation efficiency via tuning the d-band center of Cu atom is proposed. Theoretical calculation and experimental investigations reveal that the d-band center of Cu atoms is significantly shifted upward when Cu doped into the (204) facet of bassanite compared to the (400) facet. A higher d-band center facilitates adsorption and activation between Cu and O₂ through the formation of stronger d-π^* orbital hybridization, resulting in increased ROS production. Through engineering, the material exhibits better antimicrobial activity when Cu doped into the (204) facet, which presents a clear potential in construction materials and personal protection. This work shed light on designing new materials with high antimicrobial activity and the application of facet engineering.

中文翻译：

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Facet Engineering 调节 d-π* 杂交以提高抗菌活性


活性氧 （ROS） 已成为抗菌应用中新兴的“热门”话题。然而，通过增强 ROS 的产生来优化抗菌活性仍然是一项艰巨的挑战。在这里，以巴桑石作为概念验证，提出了巴桑石基体的刻面工程可以通过调整 Cu 原子的 d 波段中心来提高 ROS 生成效率。理论计算和实验研究表明，当 Cu 掺杂到巴桑石的 （204） 刻面时，与 （400） 刻面相比，Cu 原子的 d 带中心显着向上移动。较高的 d 带中心通过形成更强的 ^d-π* 轨道杂化促进 Cu 和 O₂ 之间的吸附和活化，从而增加 ROS 的产生。通过工程设计，当 Cu 掺杂到 （204） 面时，该材料表现出更好的抗菌活性，这在建筑材料和个人防护方面具有明显的潜力。这项工作阐明了具有高抗菌活性的新材料设计和刻面工程的应用。