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Issue 122, 2015
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Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

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Abstract

The reaction of trimethyl-phosphite, TMPi, with a clean Fe(110) surface has been investigated by ab initio calculations. The most stable configurations and energies are identified for both molecular and dissociative adsorption. The calculated reaction energies indicate that dissociation is energetically more favorable than molecular adsorption and we provide a description of the dissociation path and the associated energy barrier. In situ XPS analysis of adsorbed TMPi on metallic iron confirmed molecular chemisorption and dissociation at high temperature. These results shed light on the mechanism of phosphorus release from organophosphites at the iron surface, which is important for the functionality of these phosphorus-based additives, included in lubricants for automotive applications.

Graphical abstract: Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

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Publication details

The article was received on 21 Jul 2015, accepted on 06 Nov 2015 and first published on 09 Nov 2015


Article type: Paper
DOI: 10.1039/C5RA14446A
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RSC Adv., 2015,5, 101162-101168

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    Trimethyl-phosphite dissociative adsorption on iron by combined first-principle calculations and XPS experiments

    M. C. Righi, S. Loehlé, M. I. de Barros Bouchet, D. Philippon and J. M. Martin, RSC Adv., 2015, 5, 101162
    DOI: 10.1039/C5RA14446A

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