Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces
Abstract
We aim at elucidating the mechanism of the trimethyl aluminum (TMA) decomposition on oxidized nickel (NiO) and metallic nickel (Ni) facets in the absence of a source of hydroxyl groups. This TMA decomposition mechanism constitutes the earliest stage of growth of Al2O3 coatings with the atomic layer decomposition (ALD) method, which stabilizes nickel catalysts in energy-intensive processes such as the dry reforming of methane. Our first-principles calculations suggest thermodynamic favorability for the TMA decomposition on metallic nickel compared to oxidized nickel. Moreover, the decomposition of TMA on metallic nickel showed almost no differences in terms of energy barriers between flat and stepped surfaces. Regarding the impact of the CH3 radicals formed after TMA decomposition, we calculated stronger adsorption on metallic nickel facets than on oxidized nickel, and these adsorption energies are comparable to the adsorption energies calculated in earlier works on Al2O3 ALD growth on palladium surfaces. These results lead us to believe in the growth of porous Al2O3 coatings triggered by CH3 contamination rather than due to preferential TMA decomposition on stepped and/or defective facets. The CH3 radicals are likely to be thermally stable at temperatures used during Al2O3 ALD processes, partially passivating the surface towards further TMA decomposition.
- Publication Date:
- Research Org.:
- Texas A & M Univ., College Station, TX (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1803738
- Alternate Identifier(s):
- OSTI ID: 1572421
- Grant/Contract Number:
- SC0019379; SC00193979
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 21; Journal Issue: 44; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Ospina-Acevedo, Francisco Alejandro, Perez Beltran, Saul, and Balbuena, Perla B. Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces. United States: N. p., 2019.
Web. doi:10.1039/c9cp05688b.
Ospina-Acevedo, Francisco Alejandro, Perez Beltran, Saul, & Balbuena, Perla B. Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces. United States. https://doi.org/10.1039/c9cp05688b
Ospina-Acevedo, Francisco Alejandro, Perez Beltran, Saul, and Balbuena, Perla B. Thu .
"Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces". United States. https://doi.org/10.1039/c9cp05688b. https://www.osti.gov/servlets/purl/1803738.
@article{osti_1803738,
title = {Mechanisms of alumina growth via atomic layer deposition on nickel oxide and metallic nickel surfaces},
author = {Ospina-Acevedo, Francisco Alejandro and Perez Beltran, Saul and Balbuena, Perla B.},
abstractNote = {We aim at elucidating the mechanism of the trimethyl aluminum (TMA) decomposition on oxidized nickel (NiO) and metallic nickel (Ni) facets in the absence of a source of hydroxyl groups. This TMA decomposition mechanism constitutes the earliest stage of growth of Al2O3 coatings with the atomic layer decomposition (ALD) method, which stabilizes nickel catalysts in energy-intensive processes such as the dry reforming of methane. Our first-principles calculations suggest thermodynamic favorability for the TMA decomposition on metallic nickel compared to oxidized nickel. Moreover, the decomposition of TMA on metallic nickel showed almost no differences in terms of energy barriers between flat and stepped surfaces. Regarding the impact of the CH3 radicals formed after TMA decomposition, we calculated stronger adsorption on metallic nickel facets than on oxidized nickel, and these adsorption energies are comparable to the adsorption energies calculated in earlier works on Al2O3 ALD growth on palladium surfaces. These results lead us to believe in the growth of porous Al2O3 coatings triggered by CH3 contamination rather than due to preferential TMA decomposition on stepped and/or defective facets. The CH3 radicals are likely to be thermally stable at temperatures used during Al2O3 ALD processes, partially passivating the surface towards further TMA decomposition.},
doi = {10.1039/c9cp05688b},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 44,
volume = 21,
place = {United States},
year = {Thu Oct 24 00:00:00 EDT 2019},
month = {Thu Oct 24 00:00:00 EDT 2019}
}
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