Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties

Rebuffi, Luca; Mukherjee, Binayak; Siboni, Stefano; Young, Allison P.; Williams, Benjamin P.; Tsung, Chia-Kuang; Scardi, Paolo

doi:10.1039/d0nr00182a

Title: Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties

Journal Article · 21 February 2020 · Nanoscale

DOI: https://doi.org/10.1039/d0nr00182a · OSTI ID:1633058

Rebuffi, Luca ^[1];

^[2]; Siboni, Stefano ^[2]; Young, Allison P. ^[3]; Williams, Benjamin P. ^[3]; Tsung, Chia-Kuang ^[3];

^[2]

Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Univ. of Trento (Italy)
Boston College, Chestnut Hill, MA (United States)

The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. This results in a surface softening, which contributes to an overall increase in the Debye–Waller coefficient measured by X-ray powder diffraction. Here, molecular dynamics and density functional theory simulations show that the adsorption-induced surface disorder is strong enough to overcome the effects of nanoparticle size and shape.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1633058

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 10 Vol. 12; ISSN NANOHL; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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