等离子体纳米催化剂中的单原子掺杂
Single-atom dopants in plasmonic nanocatalysts
摘要：
结合等离子体和催化金属的双金属纳米结构是有前途的定制和增强等离子体热载流子产生利用等离子体催化。本文采用第一性原理含时密度泛函理论研究了贵金属纳米颗粒（Ag，Au，Cu，Pd，Pt）中单原子掺杂（Ag，Au，Cu）的等离子体激元热载流子产生。我们的研究结果表明，在掺杂剂原子的局部热载流子产生显着改变的掺杂剂元素，而作为一个整体的纳米粒子的等离子体响应没有显着的影响。特别地，掺杂剂原子处的热空穴源自掺杂剂的离散d电子态。这些d电子态的能量，以及因此热空穴的能量，取决于掺杂剂元素，这开辟了用合适的掺杂剂调节热载流子产生的可能性。
英文摘要：
Bimetallic nanostructures combining plasmonic and catalytic metals are promising for tailoring and enhancing plasmonic hot-carrier generation utilized in plasmonic catalysis. In this work, we study the plasmonic hot-carrier generation in noble metal nanoparticles (Ag, Au, Cu) with single-atom dopants (Ag, Au, Cu, Pd, Pt) with first-principles time-dependent density-functional theory calculations. Our results show that the local hot-carrier generation at the dopant atom is significantly altered by the dopant element while the plasmonic response of the nanoparticle as a whole is not significantly affected. In particular, hot holes at the dopant atom originate from the discrete d-electron states of the dopant. The energies of these d-electron states, and hence those of the hot holes, depend on the dopant element, which opens up the possibility to tune hot-carrier generation with suitable dopants.
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