Computational Discovery of Design Principles for Plasmon-Driven Bond Activation on Alloy Antenna Reactors.

ABSTRACT: Plasmonic "antenna reactor" alloys, consisting of a plasmonic material doped with a catalytically active metal, show great promise for efficient photocatalysis. However, while simple, intuitive, and approximate design principles such as the Sabatier principle have been developed for thermal and electrocatalysis, similar design principles for plasmonic catalysts remain elusive. Here, we develop these simple design principles by using real-time, time-dependent density functional theory to study small molecule activation (CH₄, CO₂, H₂O, and N₂) on a number of Cu-based antenna reactors and elucidate trends. We first show that this technique gives results consistent with experimental plasmonic catalysis studies. We then identify promising, previously

SUBMITTER: Herring CJ 

PROVIDER: S-EPMC11924337 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature