TY - JOUR
T1 - First-Principles Insights into Plasmon-Induced Catalysis
AU - Martirez, John Mark P.
AU - Bao, Junwei Lucas
AU - Carter, Emily A.
N1 - Funding Information:
E.A.C. acknowledges financial support from the Air Force Office of Scientific Research (AFOSR) via the Department of Defense Multidisciplinary University Research Initiative under AFOSR award FA9550-15-1-0022.
Publisher Copyright:
© 2020 Annual Reviews Inc.. All rights reserved.
PY - 2020/4/20
Y1 - 2020/4/20
N2 - The size- and shape-controlled enhanced optical response of metal nanoparticles (NPs) is referred to as a localized surface plasmon resonance (LSPR). LSPRs result in amplified surface and interparticle electric fields, which then enhance light absorption of the molecules or other materials coupled to the metallic NPs and/or generate hot carriers within the NPs themselves. When mediated by metallic NPs, photocatalysis can take advantage of this unique optical phenomenon. This review highlights the contributions of quantum mechanical modeling in understanding and guiding current attempts to incorporate plasmonic excitations to improve the kinetics of heterogeneously catalyzed reactions. A range of first-principles quantum mechanics techniques has offered insights, from ground-state density functional theory (DFT) to excited-state theories such as multireference correlated wavefunction methods. Here we discuss the advantages and limitations of these methods in the context of accurately capturing plasmonic effects, with accompanying examples.
AB - The size- and shape-controlled enhanced optical response of metal nanoparticles (NPs) is referred to as a localized surface plasmon resonance (LSPR). LSPRs result in amplified surface and interparticle electric fields, which then enhance light absorption of the molecules or other materials coupled to the metallic NPs and/or generate hot carriers within the NPs themselves. When mediated by metallic NPs, photocatalysis can take advantage of this unique optical phenomenon. This review highlights the contributions of quantum mechanical modeling in understanding and guiding current attempts to incorporate plasmonic excitations to improve the kinetics of heterogeneously catalyzed reactions. A range of first-principles quantum mechanics techniques has offered insights, from ground-state density functional theory (DFT) to excited-state theories such as multireference correlated wavefunction methods. Here we discuss the advantages and limitations of these methods in the context of accurately capturing plasmonic effects, with accompanying examples.
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U2 - 10.1146/annurev-physchem-061020-053501
DO - 10.1146/annurev-physchem-061020-053501
M3 - Review article
C2 - 33267646
AN - SCOPUS:85101123186
SN - 0066-426X
VL - 72
SP - 99
EP - 119
JO - Annual Review of Physical Chemistry
JF - Annual Review of Physical Chemistry
ER -