Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study
Abstract
The interplay between phase transitions and chemical reactions governs the behaviour of metallic nanoparticles at sufficiently elevated temperatures. While oxidation, carbon adsorption, and diffusion processes have been extensively investigated, a quantitative description linking nanoparticle phase evolution to the formation of reactive interfacial layers remains lacking, particularly in systems involving competing oxidation and carbon incorporation reactions. Here, we employ ReaxFF molecular dynamics simulations of small Ni nanoparticles exposed to a dense gaseous C/O 2 environment over a wide temperature range. The simulations reveal that the two structural transitions of the particle act on different aspects of its chemistry: surface disordering redirects oxygen from the gas phase towards the metal, while the subsequent mobilisation of the particle interior drives the growth of a reactive Ni-O-C shell. We further establish a quantitative scaling relationship between shell thickness and temperature.
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BibTeX
@misc{toulil2026early,
title = {{Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study}},
author = {Abderrazak Toulil and Yaroslava G Yingling and Elena Kachan and Tatiana E Itina},
howpublished = {HAL},
year = {2026},
month = sep,
url = {https://ujm.hal.science/ujm-05761519v1},
note = {CC BY-SA 4.0},
}
RIS
TY - UNPB
TI - Early oxidation and fast carbon incorporation in nickel nanoparticles: A ReaxFF molecular dynamics study
AU - Abderrazak Toulil
AU - Yaroslava G Yingling
AU - Elena Kachan
AU - Tatiana E Itina
PY - 2026
DA - 2026/09/16
PB - HAL
UR - https://ujm.hal.science/ujm-05761519v1
AB - The interplay between phase transitions and chemical reactions governs the behaviour of metallic nanoparticles at sufficiently elevated temperatures. While oxidation, carbon adsorption, and diffusion processes have been extensively investigated, a quantitative description linking nanoparticle phase evolution to the formation of reactive interfacial layers remains lacking, particularly in systems involving competing oxidation and carbon incorporation reactions. Here, we employ ReaxFF molecular dynamics simulations of small Ni nanoparticles exposed to a dense gaseous C/O 2 environment over a wide temperature range. The simulations reveal that the two structural transitions of the particle act on different aspects of its chemistry: surface disordering redirects oxygen from the gas phase towards the metal, while the subsequent mobilisation of the particle interior drives the growth of a reactive Ni-O-C shell. We further establish a quantitative scaling relationship between shell thickness and temperature.
ER -