Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Zhou, Chen; Ngan, Hio Tong; Lim, Jin Soo; Darbari, Zubin; Lewandowski, Adrian; Stacchiola, Dario J.; Kozinsky, Boris; Sautet, Philippe; Boscoboinik, Jorge Anibal

doi:10.1021/jacs.2c04871

Title: Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

Journal Article · 11 August 2022 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.2c04871 · OSTI ID:1996245

Zhou, Chen ^[1]; Ngan, Hio Tong ^[2];

^[3]; Darbari, Zubin ^[4]; Lewandowski, Adrian ^[3];

^[5];

^[6];

^[2];

^[5]

Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook University, NY (United States); Harvard University
University of California, Los Angeles, CA (United States)
Harvard University, Cambridge, MA (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States); Stony Brook University, NY (United States)
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Harvard University, Cambridge, MA (United States); Robert Bosch LLC, Cambridge, MA (United States)

The dynamic restructuring of bimetallic catalysts plays a crucial role in their catalytic activity and selectivity. In particular, catalyst pretreatment with species such as carbon monoxide and oxygen has been shown to be an effective strategy for tuning the surface composition and morphology. Mechanistic and kinetic understanding of such restructuring are fundamental to the chemistry and engineering of surface active sites but have remained challenging due to the large structural, chemical, and temporal degrees of freedom. Here, we combine time-resolved temperature-programmed infrared reflection absorption spectroscopy, ab initio thermodynamics, and machine-learning molecular dynamics to uncover previously unidentified timescale and kinetic parameters of in situ restructuring in Pd/Au(111), a highly relevant model system for dilute Pd-in-Au nanoparticle catalysts. The key innovation lies in utilizing CO not only as a chemically sensitive probe of surface Pd, but also as an agent that induces restructuring of the surface. Upon annealing in vacuum, as-deposited Pd islands became encapsulated by Au and partially dissolved into the subsurface, leaving behind isolated Pd monomers on the surface. Subsequent exposure to 0.1 mbar CO enabled Pd monomers to repopulate the surface up to 373 K, above which complete Pd dissolution occurred by 473 K, with apparent activation energies of 0.14 and 0.48 eV, respectively. Furthermore, these restructuring processes occurred over the span of ~1000 s at a given temperature. Such a minute-timescale dynamics not only elucidates the fluxional nature of alloy catalysts but also presents an opportunity to fine-tune the surface at moderate temperature and pressure conditions.

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Research Organization:: Harvard University, Cambridge, MA (United States)

Sponsoring Organization:: ACS PRF; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0012573; SC0012704

OSTI ID:: 1996245

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 33 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Adsorption
Dissolution
Gold
Monomers
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Title: Dynamical Study of Adsorbate-Induced Restructuring Kinetics in Bimetallic Catalysts Using the PdAu(111) Model System

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