Importance of the catalytic effect of the substrate in the functionality of lubricant additives: the case of molybdenum dithiocarbamates

Yamamoto, 1989, Friction and wear characteristics of molybdenum dithiocarbamate and molybdenum dithiophosphate, Tribol. Trans., 32, 251, 10.1080/10402008908981886 Grossiord, 1998, Mos2 single sheet lubrication by molybdenum dithiocarbamate, Tribol. Int., 31, 737, 10.1016/S0301-679X(98)00094-2 Khaemba, 2016, New insights on the decomposition mechanism of molybdenum dialkyldithiocarbamate (modtc): a Raman spectroscopic study, RSC Adv., 6, 38637, 10.1039/C6RA00652C Peeters, 2020, Tribochemical reactions of MoDTC lubricant additives with iron by quantum mechanics/molecular mechanics simulations, J. Phys. Chem. C, 124, 13688, 10.1021/acs.jpcc.0c02211 De Feo, 2015, MoDTC friction modifier additive degradation: correlation between tribological performance and chemical changes, RSC Adv., 5, 93786, 10.1039/C5RA15250J Fleischauer, 1999, A comparison of oxidation and oxygen substitution in mos2 solid film lubricants, Tribol. Int., 32, 627, 10.1016/S0301-679X(99)00088-2 Grossiord, 2000, Tribochemical interactions between ZnDTP, modtc and calcium borate, Tribol. Lett., 8, 203, 10.1023/A:1019155822710 Bec, 2004, Synergistic effects of modtc and zdtp on frictional behaviour of tribofilms at the nanometer scale, Tribol. Lett., 17, 797, 10.1007/s11249-004-8088-7 Kasrai, 1998, The chemistry of antiwear films generated by the combination of ZDDP and modtc examined by x-ray absorption spectroscopy, Tribol. Transac., 41, 69, 10.1080/10402009808983723 Somayaji, 2009, The role of antioxidants on the oxidation stability of oils with F-ZDDP and ZDDP, and chemical structure of tribofilms using xanes, Tribol. Transac., 52, 511, 10.1080/10402000902745499 Neville, 2007, Compatibility between tribological surfaces and lubricant additives–how friction and wear reduction can be controlled by surface/lube synergies, Tribol. Int., 40, 1680, 10.1016/j.triboint.2007.01.019 Philippon, 2011, Role of nascent metallic surfaces on the tribochemistry of phosphite lubricant additives, Tribol. Int., 44, 684, 10.1016/j.triboint.2009.12.014 Graham, 2001, The friction reducing properties of molybdenum dialkyldithiocarbamate additives: Part i – factors influencing friction reduction, Tribol. Transac., 44, 626, 10.1080/10402000108982504 Cousseau, 2016, Tribological response of fresh and used engine oils: the effect of surface texturing, roughness and fuel type, Tribol. Int., 100, 60, 10.1016/j.triboint.2015.11.016 Khaemba, 2016 Warshel, 1972, Calculation of ground and excited state potential surfaces of conjugated molecules. i. formulation and parametrization, J. Am. Chem. Soc., 94, 5612, 10.1021/ja00771a014 Warshel, 1976, Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, J. Mol. Biol., 103, 227, 10.1016/0022-2836(76)90311-9 Restuccia, 2019, Quantum mechanics/molecular mechanics (qm/mm) applied to tribology: real-time monitoring of tribochemical reactions of water at graphene edges, Comput. Mater. Sci., 109400 Restuccia, 2020, Monitoring water and oxygen splitting at graphene edges and folds: insights into the lubricity of graphitic materials, Carbon, 156, 93, 10.1016/j.carbon.2019.09.040 Peeters, 2019, Characterization of molybdenum dithiocarbamates by first-principles calculations, J. Phys. Chem. A, 123, 7007, 10.1021/acs.jpca.9b03930 Fatti, 2018, Phosphorus adsorption on fe(110): an ab initio comparative study of iron passivation by different adsorbates, J. Phys. Chem. C, 122, 28105, 10.1021/acs.jpcc.8b08831 Ossowski, 2015, Oxygen adsorption on fe(110) surface revisited, Surface Science, 637-638, 35, 10.1016/j.susc.2015.03.001 Giannozzi, 2009, Quantum espresso: a modular and open-source software project for quantum simulations of materials, J. Phys. Condens. Matter, 21, 395502, 10.1088/0953-8984/21/39/395502 Daw, 1984, Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals, Phys. Rev. B, 29, 6443, 10.1103/PhysRevB.29.6443 Mendelev, 2003, Development of new interatomic potentials appropriate for crystalline and liquid iron, Philosop. Mag., 83, 3977, 10.1080/14786430310001613264 Plimpton, 1995, Fast parallel algorithms for short-range molecular dynamics, J. Comput. Phys., 117, 1, 10.1006/jcph.1995.1039 Senn, 2009, QM/MM methods for biomolecular systems, Angewan. Chemie Int. Ed., 48, 1198, 10.1002/anie.200802019 Perdew, 1996, Generalized gradient approximation made simple, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865 Janthon, 2017, Adding pieces to the co/pt(111) puzzle: the role of dispersion, J. Phys. Chem. C, 121, 3970, 10.1021/acs.jpcc.7b00365 Cutini, 2020, Exfoliation energy of layered materials by DFT-D: Beware of dispersion!, J. Chem. Theo. Comput., 16, 5244, 10.1021/acs.jctc.0c00149 Santos-Carballal, 2014, A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite fe3o4, Phys. Chem. Chem. Phys., 16, 21082, 10.1039/C4CP00529E Guo, 2011, Thermodynamic modelling of nanomorphologies of hematite and goethite, J. Mater. Chem., 21, 11566, 10.1039/c1jm10381d Parkinson, 2016, Iron oxide surfaces, Surf. Sci. Rep., 71, 272, 10.1016/j.surfrep.2016.02.001 Wolloch, 2019, High-throughput screening of the static friction and ideal cleavage strength of solid interfaces, Scient. Rep., 9, 17062, 10.1038/s41598-019-49907-2 Kokalj, 2003, Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale, Comp. Mater. Sci., 28, 155, 10.1016/S0927-0256(03)00104-6