Mechanistic Insights into Photocatalyzed H2 Dissociation on Au Clusters

Wu, Qisheng; Zhou, Linsen; Schatz, George C.; Zhang, Yu; Guo, Hua

doi:10.1021/jacs.0c04491

Mechanistic Insights into Photocatalyzed H₂ Dissociation on Au Clusters

Journal Article · Thu Jul 02 00:00:00 EDT 2020 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.0c04491· OSTI ID:1716815

Wu, Qisheng ^[1]; Zhou, Linsen ^[1]; ^[2]; ^[3]; ^[1]

Univ. of New Mexico, Albuquerque, NM (United States)
Northwestern Univ., Evanston, IL (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Localized surface plasmon resonances (LSPRs) have attracted much recent attention for their potential in promoting chemical reactions with light. However, the mechanism of LSPR-induced chemical reactions is still not clear, even for H₂ dissociation on metal nanoparticles. Here, we investigate the mechanism for photoinduced H₂ dissociation using a simple H₂@Au₆ model. Our time-dependent density functional theory calculations indicate that the initial excitation is largely restricted to the metal cluster, involving intraband excitation that produces hot electrons (HEs). However, diabatization via overlapping orbitals reveals two types of nested electronic states, one involving excitations of the metallic electrons, namely, the HE states, and the other concerned with charge transfer (CT) to the adsorbate antibonding σ* orbital. Dissociation of H₂ thus takes place by transitions from the former to the latter. Quantum dynamics simulations on the diabatic CT states suggest rapid dissociation of H₂, while no such dissociation occurs on diabatic HE states. Our research provides a clear physical picture of photoinduced H₂ dissociation on Au clusters, which has important implications in plasmonic facilitated photocatalysis.

View Accepted Manuscript (DOE)

Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: US Air Force Office of Scientific Research (AFOSR); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: 89233218CNA000001; SC0004752

OSTI ID:: 1716815

Alternate ID(s):: OSTI ID: 1798258

Report Number(s):: LA-UR--20-23183

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 30 Vol. 142; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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