Krupka Katarzyna M, Carroll Lenard L, de Lara-Castells María Pilar
Institute of Fundamental Physics (AbinitSim Unit, ABINITFOT Group), Consejo Superior de Investigaciones Científicas (CSIC) E-28006 Madrid Spain
RSC Adv. 2025 Jan 22;15(3):2086-2098. doi: 10.1039/d4ra08633c. eCollection 2025 Jan 16.
The unique structural properties of zeolites make them ideal environments for encapsulating subnanometric metal clusters on their microporous channels and cavities, showing an enhanced catalytic performance. As a first step towards the functionalization of these clusters as photocatalysts as well, this work addresses the optical properties of zeolite-encapsulated Cu-TiO nanoparticles as well as their application in the photo-induced activation of CO by sunlight. Model density functional theory (DFT) calculations indicate the stability of the Cu cluster adsorbed on the TiO nanoparticles filling the pores of a model zeolite structure. Second, it is shown that while TiO nanoparticles absorb in the UV, the photo-absorption spectrum of the Cu-TiO nanoparticle composite is peaked at the visible region, where the sun has its maximum energy input, also allowing for the photo-induced activation of CO adsorbed onto the Cu cluster.
沸石独特的结构特性使其成为在其微孔通道和腔中封装亚纳米级金属簇的理想环境，展现出增强的催化性能。作为将这些簇也功能化为光催化剂的第一步，这项工作研究了沸石封装的铜 - 二氧化钛纳米颗粒的光学性质及其在太阳光光致活化一氧化碳中的应用。模型密度泛函理论（DFT）计算表明，吸附在填充模型沸石结构孔的二氧化钛纳米颗粒上的铜簇具有稳定性。其次，研究表明，虽然二氧化钛纳米颗粒在紫外区域有吸收，但铜 - 二氧化钛纳米颗粒复合材料的光吸收光谱在太阳能量输入最大的可见光区域达到峰值，这也使得吸附在铜簇上的一氧化碳能够发生光致活化。
