Fouling reduces the thermal efficiency of heat transfer units, and it causes economic losses and has a marked effect on CO2 releases and thus on climate change. In order to improve the energy efficiency, deposition formation (precipitation and crystallization) onto the heat transfer surfaces is going to be mitigated. A way to achieve this goal is the development of new surface materials with controlled chemical composition and morphology. In this study, formation mechanism of CaCO3 depositions was investigated on modified (-CH3 and -COOH) organosilicon (SiOC), and anatase and rutile TiO2 surfaces. The results were compared to those of stainless steel surfaces. Based on the molecular modeling results, anatase and -COOH functionalized SiOC coatings are promising materials for mitigation of fouling caused by CaCO3.