Fig. 1: Overview of automated reaction network characterization applied to ethylene oligomerization on single site Ga3+ catalysts supported on silica.
From: Deep reaction network exploration at a heterogeneous catalytic interface
a A cluster model of a Ga3+ single site is built from a conventional periodic model. b Possible products are recursively enumerated from reactants/intermediates produced from elementary reaction steps on the cluster model. c Transition state localization and characterization are applied to each enumerated reaction. d Once the network exploration recursion terminates, detailed reaction mechanisms and relevant reaction cycles are summarized.
