Frustrations of supported catalytic clusters under operando conditions predicted by a simple lattice model

Abstract

AbstractThe energy landscape with a number of close minima separated by low barriers is a well-known issue in computational heterogeneous catalysis. In the framework of the emerging out-of-equilibrium material science, the navigation through such involved landscapes is associated with the functionality of materials. Current advancements in the cluster catalysis has brought and continues to bring essential nuances to the topic. One of them is the possibility of frustration of the catalytic centre under operando conditions. However, this conjecture is difficult to check either experimentally or theoretically. As a step in this direction, as-simple-as-possible lattice model is used to estimate how the supposed frustrations may couple with the elementary reaction and manifest themselves at the macroscopic scale.