Nanoscale wetting controls reactive Pd ensembles in synthesis of dilute PdAu alloy catalysts

Lim, Kang Rui Garrick; Owen, Cameron J.; Kaiser, Selina K.; Routh, Prahlad K.; Mendoza, Montserrat; Park, Kyoo-Chul K.; Kim, Taek-Seung; Garg, Sadhya; Gardener, Jules A.; Russotto, Lorenzo; O’Connor, Christopher R.; Bijl, Marianne; Aizenberg, Michael; Reece, Christian; Lee, Jennifer D.; Frenkel, Anatoly I.; Kozinsky, Boris; Aizenberg, Joanna

doi:10.1038/s41467-025-61540-4

Nanoscale wetting controls reactive Pd ensembles in synthesis of dilute PdAu alloy catalysts

Journal Article · Tue Jul 08 00:00:00 EDT 2025 · Nature Communications

DOI:https://doi.org/10.1038/s41467-025-61540-4· OSTI ID:2574082

^[1]; Owen, Cameron J. ^[1]; Kaiser, Selina K. ^[1]; Routh, Prahlad K. ^[2]; Mendoza, Montserrat ^[3]; ^[4]; Kim, Taek-Seung ^[1]; Garg, Sadhya ^[1]; Gardener, Jules A. ^[1]; ^[1]; ^[1]; ^[5]; ^[1]; ^[1]; Lee, Jennifer D. ^[6]; ^[7]; ^[8]; ^[1]

Harvard Univ., Cambridge, MA (United States)
Stony Brook Univ., NY (United States)
Univ. of California, Merced, CA (United States)
Northwestern Univ., Evanston, IL (United States)
Harvard Univ., Cambridge, MA (United States); Utrecht University (Netherlands)
Harvard Univ., Cambridge, MA (United States); Univ. of California, Merced, CA (United States)
Stony Brook Univ., NY (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States)
Harvard Univ., Cambridge, MA (United States); Robert Bosch LLC Research and Technology Center, Watertown, MA (United States)

The performance of bimetallic dilute alloy catalysts is largely determined by the size of minority metal ensembles on the nanoparticle surface. By analyzing the synthesis of catalysts comprising Pd₈Au₉₂ nanoparticles supported on silica using surface-sensitive techniques, we report that whether Pd overgrowth occurs before or after Au nanoparticle deposition onto the support controls the surface Pd ensemble size and abundance. These differences in Pd ensembles influence catalytic reactivity in H₂–D₂ isotope exchange and benzaldehyde hydrogenation, which, in correlation with theoretical calculations, is used to elucidate the active site(s) in each reaction. To clarify how the synthetic sequence controls the formation of Pd ensembles, we combine numerical wetting calculations and molecular dynamics simulations (with a machine-learned force field) to visualize Pd deposition and migration on the nanoparticle surface, respectively. Our results suggest that the nanoparticle–support interface restricts nanoparticle accessibility to Pd deposition, which consequently controls the Pd ensemble size, illustrating the critical role of nanoscale wetting phenomena during bimetallic catalyst preparation.

View Accepted Manuscript (DOE)

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: Defense Threat Reduction Agency (DTRA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Energy Research Scientific Computing Center (NERSC); Swiss National Science Foundation (SNSF); National Science Foundation (NSF)

Grant/Contract Number:: SC0022199; SC0001329; AC02-05CH11231; SC0012704; SC0012573

OSTI ID:: 2574082

Report Number(s):: BNL--228496-2025-JAAM

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 16; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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