Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides
Abstract
:Introduction
Mori et al. (1987) - Describes adsorption activity of organics on fresh steel surfaces by hard and soft acid and base concepts and the hard-soft acid-base (HSAB) principle [2]. |
Lee (1989-1991) – Applies the HSAB principle to solid adhesion and surface tribointeractions [6,7,8]. |
Kajdas (1995) - Models tribochemical reactions based on low-energy electron emission from tribosurfaces and formulates a generalized Negative Ion Radical-HSAB action mechanism [4]. |
Fischer et al. (1995) - Characterizes solid tribosurfaces with Lewis acid and base theory and frontier molecular orbital theory [9]. |
Mansuy (1995) - Investigates effect of Lewis acid-base interactions between ZDTP and n-dodecylamine on the composition of ZDTP tribochemical films [10]. |
Martin et al (1995-2000) - Illustrates interactions in binary additive system, formation of ZDTP tribochemical films, synergism in MoDTC/ZDTP and MoDTC/calcium borates, and transfer of tribochemical films by Lewis acid and base concept and the HSAB principle, chemical hardness, and maximum hardness principle [3,11]. |
Jiang et al. (1996-1997) - Develops antiwear model of ZDTP based on its local charges calculated by ab initio quantum chemistry [12,13]. |
Bhatia et al. (1999) - Elucidates tribochemical reactions of PFPE on magnetic head/disk interface by catalysis of Lewis acids [14]. |
Li (2000) - Attempts bond valence matching principle and Saville’s rule for understanding formation thermodynamics of inorganic and organic species yielded from ZDTP on rubbing steel surfaces [15]. |
Li et al (2001) - Employs electronegativity, electron affinity, and ionization potential of functional antiwear additive elements (S, P) from ZDTP to account for their preferential residence on rubbing coating surfaces of varied mechanical and chemical nature [16]. |
Electronegativity and Chemical Hardness
Rationale
Relation of Electronegativity and Chemical Hardness to Lubricity
Oxides | φ / Z/r | χ / eV | η / eV |
ReO3 | 11.7 | 9.895(6a) | 0.356(6) |
Re2O7 | 12.5 | 10.311(4), 10.181(6) | -0.101(4), -0.358(6) |
B2O3 | 12 | 8.801(3), 8.724(4), 8.598(6) | 13.857(3), 6.432(4), 3.936(6) |
V2O5 | 8.4 | 9.592(4), 9.496(5), 9.422(6) | 2.230(4), 1.807(5), 1.603(6) |
MoO3 | 8.9 | 9.674(4), 9.585(5) 9.493(6), 9.344(7) | 2.337(4), 2.158(5) 2.044(6), 2.009(7) |
WO3 | 8.8 | 9.764(4), 9.678(5), 9.588(6) | 1.868(4), 1.663(5), 1.558(6) |
TiO2 | 5.8 | 9.138(4), 9.058 (5), 8.973 (6), 8.849(8) | 2.285(4), 1.943(5), 1.691(6), 1.465(8) |
Al2O3 | 6 | 8.116(6) | 4.031(6) |
SnO2 | 5.6 | 8.885(4), 8.820(5), 8.753(6), 8.695(7), 8.637(8) | 2.292(4), 2.125(5), 2.000(6), 1.919(7), 1.859(8) |
ZrO2 | 5 | 8.618(4), 8.548(5), 8.487(6) | 2.930(4), 2.788(5), 2.695(6) |
MgO | 3.2 | 6.702(4), 6.632(5), 6.585(6), 6.449(8) | 4.100(4), 3.773(5), 3.590(6), 3.180(8) |
NiO | 2.8 | 7.476(4), 7.421(5), 7.739(6) | 2.549(4), 2.240(5), 2.044(6) |
CoO | 2.7 | 7.598(4), 7.536(5), 7.485(6) | 2.099(4), 1.779(5), 1.558(6) |
ZnO | 2.7 | 7.650(4), 7.596(5), 7.556(6), 7.446(8) | 1.867(4), 1.593(5), 1.418(6), 1.044(8) |
FeO | 2.7 | 7.650(4), 7.556(6), 7.460(8) | 1.661(4), 1.249(6), 0.942(8) |
PbO | 4.8 | 6.933(4), 6.774(6), 6.744(7), 6.697(8) | 1.893(4), 1.603(6), 1.560(7), 1.502(8) |
CuO | 4.0 | 7.977(4), 7.925(5), 7.874(6) | 1.249(4), 0.955(5), 0.710(6) |
SiO2 | 3.0 | 8.974(4/6) | 4.384(4/6) |
Cs2O | 0.6 | 4.571(6), 4.535(8), 4.514(9), 4.499(10), 4.478(11), 4.463(12) | 1.539(6), 1.464(8), 1.424(9), 1.395(10), 1.358(11), 1.331(12) |
Single Oxides
Electronegativity vs friction coefficient
Chemical hardness vs friction coefficient
Double Oxides
No. | Oxide pairs | Δϕ | Δχ | Δη | ΔN |
1 | NiO-FeO | 0.15 | 0.183 | 3.293 | 0.0278 |
2 | Al2O3-TiO2 | 0.2 | 0.857 | 5.722 | 0.0749 |
3 | NiO-TiO2 | 2.9 | 1.234 | 3.375 | 0.183 |
4 | Al2O3-NiO | 3.1 | 0.377 | 6.075 | 0.0310 |
5 | Al2O3-FeO | 3.3 | 0.560 | 5.280 | 0.0530 |
6 | PbO-MoO3 | 4.1 | 2.719 | 3.647 | 0.373 |
7 | NiO-Ta2O5 | 4.2 | 1.387 | 4.265 | 0.163 |
8 | NiO-MoO3 | 5.1 | 1.754 | 4.088 | 0.215 |
9 | NiO-WO3 | 5.9 | 1.849 | 3.602 | 0.257 |
10 | CoO-MoO3 | 6.1 | 2.008 | 3.602 | 0.279 |
11 | ZnO-MoO3 | 6.2 | 1.937 | 3.462 | 0.280 |
12 | CuO-MoO3 | 6.5 | 1.619 | 2.754 | 0.294 |
13 | PbO-V2O5 | 6.8 | 2.648 | 3.206 | 0.413 |
14 | CoO-WO3 | 6.9 | 2.103 | 3.116 | 0.337 |
15 | SiO2-PbO | 7.8 | 2.200 | 5.987 | 0.184 |
16 | Cs2O-MoO3 | 8.3 | 4.922 | 3.583 | 0.687 |
17 | CuO-Re2O7 | 8.5 | 2.307 | 0.352 | 3.277 |
18 | NiO-B2O3 | 9.1 | 0.859 | 5.980 | 0.0718 |
19 | PbO-B2O3 | 10.4 | 1.824 | 5.539 | 0.165 |
Conclusions
Acknowledgment
References and Notes
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Erdemir, A.; Li, S.; Jin, Y. Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides. Int. J. Mol. Sci. 2005, 6, 203-218. https://doi.org/10.3390/i6060203
Erdemir A, Li S, Jin Y. Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides. International Journal of Molecular Sciences. 2005; 6(6):203-218. https://doi.org/10.3390/i6060203
Chicago/Turabian StyleErdemir, Ali, Shenghua Li, and Yuansheng Jin. 2005. "Relation of Certain Quantum Chemical Parameters to Lubrication Behavior of Solid Oxides" International Journal of Molecular Sciences 6, no. 6: 203-218. https://doi.org/10.3390/i6060203