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Article Dans Une Revue Results in Surfaces and Interfaces Année : 2022

DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces

Résumé

We present a Density Functional Theory (DFT) study of the adsorption of small organic molecules, taken as models of biodiesel autoxidation products, on stainless steel and aluminum surfaces. The anhydrous and fully wetted (0001) α-Al$_2$O$_3$ and α-Cr$_2$O$_3$ surfaces were taken as models for aluminum and stainless steel surfaces, respectively. Only on the anhydrous surfaces, a clear ranking in adsorption energy is observed: carboxylic acid > methyl esters > alcohol ~ ketone > aromatics > alkanes. The different surfaces reactivity range in the order anhydrous Al$_2$O$_3$ > anhydrous Cr$_2$O$_3$ > hydroxylated Al$_2$O$_3$ and Cr$_2$O$_3$. Calculated desorption temperatures show that only on aluminum-based surfaces some of the investigated organic molecules remain adsorbed at operational conditions (500 K).
$_2$O$_3$
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Origine : Publication financée par une institution
Licence : CC BY NC ND - Paternité - Pas d'utilisation commerciale - Pas de modification

Dates et versions

hal-04272074 , version 1 (18-04-2024)

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Paternité - Pas d'utilisation commerciale - Pas de modification

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Claudia Cantarelli, Benoît Darenne, Maira Alves Fortunato, Theodorus de Bruin, Dominique Costa. DFT screening of adsorption of biodiesel molecules on aluminum and stainless steel surfaces. Results in Surfaces and Interfaces, 2022, 6 (1), pp.100050. ⟨10.1016/j.rsurfi.2022.100050⟩. ⟨hal-04272074⟩
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