Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis

WZ Liang, J Huang, J Sun, P Zhang… - Wiley Interdisciplinary …, 2023 - Wiley Online Library
Plasmonic metal nanoparticles (PMNPs) are capable of localized surface plasmon
resonance (LSPR) and have become an important component in many experimental …

Recent advances in real-time time-dependent density functional theory simulations of plasmonic nanostructures and plasmonic photocatalysis

CJ Herring, MM Montemore - ACS Nanoscience Au, 2023 - ACS Publications
Plasmonic catalysis provides a possible means for driving chemical reactions under
relatively mild conditions. Rational design of these systems is impeded by the difficulty in …

Efficient Thermal Management with Selective Metamaterial Absorber for Boosting Photothermal CO2 Hydrogenation under Sunlight

S Liu, X Wang, Y Chen, Y Li, Y Wei, T Shao… - Advanced …, 2024 - Wiley Online Library
Photothermal catalytic CO2 hydrogenation is a prospective strategy to simultaneously
reduce CO2 emission and generate value‐added fuels. However, the demand of extremely …

Nuclear-Electronic Orbital Quantum Dynamics of Plasmon-Driven H2 Photodissociation

TE Li, S Hammes-Schiffer - Journal of the American Chemical …, 2023 - ACS Publications
Leveraging localized surface plasmon resonances of metal nanoparticles to trigger chemical
reactions is a promising approach for heterogeneous catalysis. First-principles modeling of …

Quantum mode selectivity of plasmon-induced water splitting on gold nanoparticles

L Yan, F Wang, S Meng - ACS nano, 2016 - ACS Publications
Plasmon induced water splitting is a promising research area with the potential for efficient
conversion of solar to chemical energy, yet its atomic mechanism is not well understood …

Mechanistic Insights into Plasmonic Catalysis by Dynamic Calculations: O2 and N2 on Au and Ag Nanoparticles

CJ Herring, MM Montemore - Chemistry of Materials, 2023 - ACS Publications
Plasmonic metal nanoparticles offer an interesting alternative to traditional heterogeneous
catalytic processes due to their ability to harness energy from light. While plasmonic …

Photodriven Catalytic Hydrogenation of CO2 to CH4 with Nearly 100% Selectivity over Ag25 Clusters

Y **ong, H Chen, Y Hu, S Yang, X Xue, L He, X Liu… - Nano Letters, 2021 - ACS Publications
The conversion of chemically inert carbon dioxide and its photoreduction to value-added
products have attracted enormous attention as an intriguing prospect for utilizing the …

Indirect to Direct Charge Transfer Transition in Plasmon‐Enabled CO2 Photoreduction

Y Zhang, L Yan, M Guan, D Chen, Z Xu… - Advanced …, 2022 - Wiley Online Library
Understanding hot carrier dynamics between plasmonic nanomaterials and its adsorbate is
of great importance for plasmon‐enhanced photoelectronic processes such as …

Plasmonic hot-carrier-mediated tunable photochemical reactions

Y Zhang, T Nelson, S Tretiak, H Guo, GC Schatz - Acs Nano, 2018 - ACS Publications
Hot-carrier generation from surface plasmon decay has found applications in many
branches of physics, chemistry, materials science, and energy science. Recent reports …

Photodissociation of H2 on Ag and Au Nanoparticles: Effect of Size and Plasmon versus Interband Transitions on Threshold Intensities for Dissociation

SK Giri, GC Schatz - The Journal of Physical Chemistry C, 2023 - ACS Publications
This Article provides new insights concerning the simulation of plasmon-driven chemical
reactions using real-time TDDFT based on the tight-binding electronic structure code …