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

被引：4

作者：

Cantarelli, Claudia ^{[1
]}

Darenne, Benoit ^{[1
]}

Fortunato, Maira Alves ^{[1
]}

de Bruin, Theodorus ^{[1
]}

Costa, Dominique ^{[2
]}

机构：

[1] Inst Carnot IFPEN Transports Energie, IFP Energies Nouvelles, 1&4 Ave Bois Preau, F-92852 Rueil Malmaison, France

[2] PSL Univ, Inst Rech Chim Paris, CNRS Chim ParisTech, Phys Chem Surfaces Grp, F-75005 Paris, France

来源：

RESULTS IN SURFACES AND INTERFACES | 2022年 / 6卷

关键词：

a-Al2O3; a-Cr2O3; Adsorption; DFT-D; Hydroxylated surface; TOTAL-ENERGY CALCULATIONS; AB-INITIO; GAMMA-ALUMINA; 1ST-PRINCIPLES CALCULATIONS; DYNAMICS SIMULATIONS; HYDROXYL-GROUPS; OXIDE SURFACES; ACETIC-ACID; WATER; GAMMA-AL2O3;

D O I：

10.1016/j.rsurfi.2022.100050

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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) alpha-Al2O3 and alpha-Cr2O3 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 similar to ketone > aromatics > alkanes. The different surfaces reactivity range in the order anhydrous Al2O3 > anhydrous Cr2O3 > similar to hydroxylated Al2O3 and Cr2O3. Calculated desorption temperatures show that only on aluminum-based surfaces some of the investigated organic molecules remain adsorbed at operational conditions (500 K).

引用

页数：14

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