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$_3$
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