Deep reaction network exploration at a heterogeneous catalytic interface.

ABSTRACT: Characterizing the reaction energies and barriers of reaction networks is central to catalyst development. However, heterogeneous catalytic surfaces pose several unique challenges to automatic reaction network characterization, including large sizes and open-ended reactant sets, that make ad hoc network construction the current state-of-the-art. Here, we show how automated network exploration algorithms can be adapted to the constraints of heterogeneous systems using ethylene oligomerization on silica-supported single-site Ga³⁺ as a model system. Using only graph-based rules for exploring the network and elementary constraints based on activation energy and size for identifying network terminations, a comprehensive reaction network is generated and validated against standard met

SUBMITTER: Zhao Q 

PROVIDER: S-EPMC9388529 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature