Journal Articles Results in Surfaces and Interfaces Year : 2022

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

Abstract

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$_3$
Fichier principal
Vignette du fichier
DFT_Screening.pdf (3) Télécharger le fichier
SupplementaryMaterial_DFT_Screening.pdf (1) Télécharger le fichier
Origin Publication funded by an institution
Licence

Dates and versions

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

Licence

Identifiers

Cite

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⟩
63 View
72 Download

Altmetric

Share

More