Sintering Mechanism of Core@Shell Metal@Metal Oxide Nanoparticles
Eom, Namsoon LU ; Messing, Maria LU ; Johansson, Jonas LU
and Deppert, Knut
LU
(2021)
In Journal of Physical Chemistry C
125(29).
p.16220-16227
- Abstract
- Metal oxide shell layers are promising candidates to improve the performance of metal nanoparticles (NPs) in various applications. However, despite a significant amount of experimental work on metal@metal oxide (M@MO) NPs, computational modeling is scarce, particularly on the sintering mechanism, which plays a crucial role in both the synthesis and performance of NPs. Here, we present atomic diffusion and sintering dynamics of M@MO NPs investigated using molecular dynamics based on the ReaxFF potentials. The coalescence process of the metal NPs with amorphous oxide shell is mainly facilitated by the relatively mobile surface atoms and grain-boundary-like diffusion, and thus, it is similar to reported mechanisms for crystalline... (More)
- Metal oxide shell layers are promising candidates to improve the performance of metal nanoparticles (NPs) in various applications. However, despite a significant amount of experimental work on metal@metal oxide (M@MO) NPs, computational modeling is scarce, particularly on the sintering mechanism, which plays a crucial role in both the synthesis and performance of NPs. Here, we present atomic diffusion and sintering dynamics of M@MO NPs investigated using molecular dynamics based on the ReaxFF potentials. The coalescence process of the metal NPs with amorphous oxide shell is mainly facilitated by the relatively mobile surface atoms and grain-boundary-like diffusion, and thus, it is similar to reported mechanisms for crystalline nanoparticles. Intriguingly, atomic trajectory tracing reveals that surface diffusion is highly localized, contrary to the common understanding of freely moving high-mobility surface atoms. These atomic descriptions provide valuable insights for designing functional NPs with oxide layers and establishing more accurate accounts of the sintering mechanism. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/bfb3da82-a079-4d6e-9bd5-81200bfe124d
- author
- Eom, Namsoon
LU
; Messing, Maria
LU
; Johansson, Jonas
LU
and Deppert, Knut
LU
- organization
- publishing date
- 2021-07-14
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Reactive force-field, Molecular-dynamics simulations, Fe Nanoparticles, ReaxFF, Cu, Coalescence, Oxidation, Surface, Generation, Evolution
- in
- Journal of Physical Chemistry C
- volume
- 125
- issue
- 29
- pages
- 8 pages
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- scopus:85111228188
- ISSN
- 1932-7447
- DOI
- 10.1021/acs.jpcc.1c03598
- language
- English
- LU publication?
- yes
- id
- bfb3da82-a079-4d6e-9bd5-81200bfe124d
- date added to LUP
- 2021-09-22 10:03:01
- date last changed
- 2023-11-08 19:51:06
@article{bfb3da82-a079-4d6e-9bd5-81200bfe124d,
abstract = {{Metal oxide shell layers are promising candidates to improve the performance of metal nanoparticles (NPs) in various applications. However, despite a significant amount of experimental work on metal@metal oxide (M@MO) NPs, computational modeling is scarce, particularly on the sintering mechanism, which plays a crucial role in both the synthesis and performance of NPs. Here, we present atomic diffusion and sintering dynamics of M@MO NPs investigated using molecular dynamics based on the ReaxFF potentials. The coalescence process of the metal NPs with amorphous oxide shell is mainly facilitated by the relatively mobile surface atoms and grain-boundary-like diffusion, and thus, it is similar to reported mechanisms for crystalline nanoparticles. Intriguingly, atomic trajectory tracing reveals that surface diffusion is highly localized, contrary to the common understanding of freely moving high-mobility surface atoms. These atomic descriptions provide valuable insights for designing functional NPs with oxide layers and establishing more accurate accounts of the sintering mechanism.}},
author = {{Eom, Namsoon and Messing, Maria and Johansson, Jonas and Deppert, Knut}},
issn = {{1932-7447}},
keywords = {{Reactive force-field; Molecular-dynamics simulations; Fe Nanoparticles; ReaxFF; Cu; Coalescence; Oxidation; Surface; Generation; Evolution}},
language = {{eng}},
month = {{07}},
number = {{29}},
pages = {{16220--16227}},
publisher = {{The American Chemical Society (ACS)}},
series = {{Journal of Physical Chemistry C}},
title = {{Sintering Mechanism of Core@Shell Metal@Metal Oxide Nanoparticles}},
url = {{http://dx.doi.org/10.1021/acs.jpcc.1c03598}},
doi = {{10.1021/acs.jpcc.1c03598}},
volume = {{125}},
year = {{2021}},
}