Effects of Nanowire Doping on Plasmon-Enhanced N2 Dissociation.

ABSTRACT

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 N2 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 N2 activation or dissociation. In addition, we also studied how the transition metal dopant affects the system's electronic structure and potential energy surface.