Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires

Hull, Olivia A.; Aikens, Christine M.

doi:10.1021/acs.jpca.2c07531

Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires

Journal Article · Thu Mar 02 00:00:00 EST 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c07531· OSTI ID:2337771

Hull, Olivia A. ^[1]; ^[2]

Kansas State University, Manhattan, KS (United States); Kansas State University
Kansas State University, Manhattan, KS (United States)

Plasmonic nanoparticles can promote bond activation in adsorbed molecules under relatively benign conditions via excitation of the nanoparticle’s plasmon resonance. As the plasmon resonance often falls within the visible light region, plasmonic nanomaterials are a promising class of catalysts. However, the exact mechanisms through which plasmonic nanoparticles activate the bonds of nearby molecules are still unclear. Herein, we evaluate Ag₈–X₂ (X = N, H) model systems via real-time time-dependent density functional theory (RT-TDDFT), linear response time-dependent density functional theory (LR-TDDFT), and Ehrenfest dynamics in order to better understand the bond activation processes of N₂ and H₂ facilitated by the presence of the atomic silver wire under excitation at the plasmon resonance energies. We find that dissociation is possible for both small molecules at high electric field strength. Activation of each adsorbate is symmetry- and electric field-dependent, and H₂ activates at lower electric field strengths than N₂. Furthermore, this work serves as a step toward understanding the complex time-dependent electron and electron–nuclear dynamics between plasmonic nanowires and adsorbed small molecules.

View Accepted Manuscript (DOE)

Research Organization:: Kansas State University, Manhattan, KS (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012273; SC0019323

OSTI ID:: 2337771

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 10 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires

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