First-Principles Insights into Plasmon-Induced Catalysis

John Mark P. Martirez, Junwei Lucas Bao, Emily A. Carter

Research output: Contribution to journalReview articlepeer-review

39 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)99-119
Number of pages21
JournalAnnual Review of Physical Chemistry
StatePublished - Apr 20 2020

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Physical and Theoretical Chemistry


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