Effects of Nanowire Doping on Plasmon-Enhanced N 2 Dissociation.

Doping a transition metal element into plasmonic systems can tune the optical properties of the system, which will potentially facilitate the plasmon-enhanced catalytic process. In this study, we applied the linear-response time-dependent density functional theory (LR-TDDFT) method with real-time electron dynamics and mean-field Ehrenfest dynamics methods to computationally investigate the effects of doping silver nanowires on plasmon-enhanced N 2 dissociation. We calculated the absorption spectra for different doped systems, applied an external electric field to the system, and performed mean-field Ehrenfest dynamics to examine how plasmonic excitation will affect the N 2 activation or dissociation. In addition, we also studied how the transition metal dopant affects the system's electronic structure and potential energy surface.