The role of dynamics in heterogeneous catalysis: Surface diffusivity and N₂ decomposition on Fe(111).

ABSTRACT: Dynamics has long been recognized to play an important role in heterogeneous catalytic processes. However, until recently, it has been impossible to study their dynamical behavior at industry-relevant temperatures. Using a combination of machine learning potentials and advanced simulation techniques, we investigate the cleavage of the N[Formula: see text] triple bond on the Fe(111) surface. We find that at low temperatures our results agree with the well-established picture. However, if we increase the temperature to reach operando conditions, the surface undergoes a global dynamical change and the step structure of the Fe(111) surface is destabilized. The catalytic sites, traditionally associated with this surface, appear and disappear continuously. Our simulations illuminate the danger o

SUBMITTER: Bonati L 

PROVIDER: S-EPMC10723053 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature