Peeters Stefan, Restuccia Paolo, Loehlé Sophie, Thiebaut Benoit, Righi M C
Department of Physics, Informatics and Mathematics , University of Modena and Reggio Emilia , I-41125 Modena , Italy.
Total Marketing and Services , Chemin du Canal BP 22 , 69360 Solaize , France.
J Phys Chem A. 2019 Aug 15;123(32):7007-7015. doi: 10.1021/acs.jpca.9b03930. Epub 2019 Aug 1.
Molybdenum dithiocarbamate (MoDTC) is a well-known lubricant additive, which, in tribological conditions, is capable of forming layers of MoS with excellent friction reduction properties. Despite being widely employed in commercial engine oils, a comprehensive theoretical description of the properties of MoDTC is still lacking. In this work, we employ density functional theory to study the structural, electronic, and vibrational properties of MoDTC. We investigate the relative stability of different isomers, different hydrocarbon terminations, and oxidized complexes. Oxidation was found to be energetically favorable for a wide range of conditions, and the most favorable position for oxygen atoms in MoDTC turned out to be the ligand position. These results, along with the calculated reaction energies for different dissociation paths, can be useful to better identify the elementary steps of the decomposition process of MoDTC.
二硫代氨基甲酸钼（MoDTC）是一种著名的润滑添加剂，在摩擦学条件下，它能够形成具有优异减摩性能的MoS层。尽管MoDTC被广泛应用于商用发动机油中，但对其性能仍缺乏全面的理论描述。在这项工作中，我们采用密度泛函理论来研究MoDTC的结构、电子和振动性质。我们研究了不同异构体、不同烃基端基和氧化络合物的相对稳定性。结果发现，在很宽的条件范围内，氧化在能量上是有利的，并且MoDTC中氧原子最有利的位置是配体位置。这些结果，连同不同解离路径的计算反应能量，有助于更好地确定MoDTC分解过程的基本步骤。
