Dynamics of Catalyst Structures

Abstract Scientists have increasingly recognized the significance of incorporating catalyst surface structure dynamics into catalyst design, exploiting surface structure dynamics to improve catalytic activity, selectivity, and stability. Exploring surface structure dynamics of heterogeneous catalysis, electrocatalysis and photocatalysis at atomic scale is essential for uncovering molecular mechanisms of catalytic reactions performed on surfaces of operational catalysts. It is crucial for predictively designing catalysts with better catalytic activity, selectivity and durability through bridging the information gap between structures of pristine catalysts and surfaces of operational catalysts. In this review we systematically investigated the surface structure dynamics of single-crystal monometallic model catalysts, single-crystal bimetallic model catalysts, monometallic metal nanoparticles, bimetallic nanoparticles, oxide nanoparticles, single-atom catalysts, catalysts of metal atoms encapsulated in microporous materials, catalysts of metal/support interfaces, electrocatalysts, and photocatalysts. We performed critical analyses to the mechanisms governing surface structure dynamics at an atomic scale, deposited profound structural mechanisms in this article about how catalyst surface structures evolve under catalytic conditions, and found the guidance predicting surface structure dynamics. We summed up the insights of surface structure dynamics and discussed how these insights of surface structure dynamics can be leveraged to design novel catalysts and promote catalytic performances. Challenges in the studies of surface structure dynamics were discussed and promising new directions were proposed.