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Characterization of Molybdenum Dithiocarbamates by First-Principles Calculations
Stefan Peeters1, Paolo Restuccia1, Sophie Loehlé2
1Department of Physics, Informatics and Mathematics , University of Modena and Reggio Emilia , I-41125 Modena , Italy.
The Journal of Physical Chemistry. A
|July 19, 2019
Summary
Molybdenum dithiocarbamate (MoDTC) additives form MoS2 layers for friction reduction. Density functional theory reveals oxidation is favorable, aiding understanding of MoDTC decomposition in lubricants.
Area of Science:
- Tribology
- Materials Science
- Computational Chemistry
Background:
- Molybdenum dithiocarbamate (MoDTC) is a key lubricant additive.
- MoDTC forms molybdenum disulfide (MoS2) layers under tribological conditions, reducing friction.
- A comprehensive theoretical understanding of MoDTC properties is currently lacking.
Purpose of the Study:
- To theoretically investigate the structural, electronic, and vibrational properties of MoDTC.
- To explore the stability of different MoDTC isomers, hydrocarbon terminations, and oxidized complexes.
- To provide insights into the decomposition mechanisms of MoDTC in lubricant applications.
Main Methods:
- Density functional theory (DFT) calculations were employed.
- Analysis of relative stability for various MoDTC configurations.
- Calculation of reaction energies for different dissociation pathways.
Main Results:
- Oxidation of MoDTC was found to be energetically favorable across a range of conditions.
- The most stable position for oxygen incorporation in MoDTC is the ligand site.
- Calculated reaction energies provide data on MoDTC decomposition steps.
Conclusions:
- DFT provides valuable insights into MoDTC properties and stability.
- Oxidation plays a significant role in MoDTC behavior under operational conditions.
- This study aids in understanding the fundamental decomposition pathways of MoDTC in lubricants.
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