Iron oxide surfaces play a key role in several heterogeneous catalysis processes. Despite their engaging technological importance, a fundamental understanding of their surface processes is still lacking. Experimentally, iron-oxides surfaces are inherently complex and difficult to study due to the evolution of their crystal structures from one phase to the other under different oxidizing and reducing conditions. They also pose a great challenge to the modeling community due to the presence of polar surfaces together with multiple spin configurations. In this work, we investigate dissociative chemisorption of N2 on the Fe3O4(001) surface. Four adsorption sites were considered on the widely accepted distorted bulk terminated (DBT) slab model of Fe3O4(001) surface. The dissociative chemisorption of N2 at each adsorption site resulted in a significant surface reconstruction and the emergence of new subsurface layers. The computed shift in N-1s peak representing modifications in the local environment has helped to identify and interpret the XPS spectra obtained in experiments.

Dissociative N2 chemisorption on Fe3O4(001) surface: The emergence of new subsurface layers and surface relaxations

2019 Spring National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.