**5. Conclusion**

Molecular modeling in heterogeneous catalysis is a very effective tool for investigating phenomena on the atomic level. As a key factor, an appropriate model for the approximation of the system under study appears to be the determination. The model then opens up new possibilities for predicting the behavior of molecules in particular reaction type. In the present work, models for heterogeneously catalyzed hydrogenations on platinum catalysts were designed which were tested and found limits of their applicability. The proposed approach to the study of molecular structure effects represents another step toward the development of an appropriate procedure for theoretical design of catalysts "tailored" to investigate not only the process but mainly the interaction‐reaction center (substrate)—active site (catalyst).
