Diamond-like carbon (DLC) is a promising material for tribology-based applications. We investigate the susceptibility of the DLC surface to some characteristic molecules that are potentially present in various lubricants by means of ab-initio calculations. We demonstrate that the strongest bond is formed between the oxygen atoms from the molecule and the metallic dopants present in the DLC. We present the first experimental evidence that proves the theoretical hypothesis. Copyright © 2014 John Wiley & Sons, Ltd. Amorphous, DLC might be an ideal material for tribology applications in computer, aerospace and automotive components because it is hard, and at the same time, its surface is characterised by a low friction coefficient. 1 The reason is that it combines the properties of diamond and graphite, which are due to the sp 3 or sp 2 coordination of the C atoms, respectively. In diamond, each C atom makes four sp 3 bonds with the nearest neighbours, forming a tetrahedron, which results in a compact crystal structure distinguished by the hardness of the corresponding material. On the other hand, graphite is made of layers of sp 2 -bonded atoms with the coordination number of three. The parallel layers can smoothly slide over each other. Amorphous DLC consists of both sp 3 and sp 2 atoms -hence, it simultaneously exhibits hardness and low friction. In addition to a small number of sp 1 C atoms, a real material is usually hydrated and doped by some metallic atoms. The sp 3 /sp 2 ratio between the numbers of the correspondingly hybridised atoms, the hydrogen concentration and the type and the level of doping represent the parameters that control the properties of the DLC coating. Although a clean DLC surface is as slippery as ice, with a friction coefficient below 0.05, which is much lower than the friction coefficient of a clean metallic surface, a realistic application would often include the presence of a lubricant.