Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics.

ABSTRACT: Microkinetic analysis based on density functional theory (DFT) was combined with a generative adversarial network (GAN) to enable the artificial proposal of heterogeneous catalysts based on the DFT-calculated dataset. The approach was applied to the NH₃ formation reaction on Rh-Ru alloy surfaces as an example. The NH₃ formation turnover frequency (TOF) was calculated by DFT-based microkinetics. Six elementary reactions, namely, N₂ dissociation, H₂ dissociation, NH_x (x = 1-3) formation, and NH₃ desorption, were explicitly considered, and their reaction energies were evaluated by DFT calculations. Based on the TOF values and atomic compositions, new alloy surfaces were generated using the GAN. This approach successfully genera

SUBMITTER: Ishikawa A 

PROVIDER: S-EPMC9270484 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature