Structure and reactivity of complex two-dimensional oxides under catalytic conditions

Two-dimensional oxides are a broad class of materials whose application in various technologies is being intensively investigated.

Although often derived from or related to well-characterized bulk materials, at near-atomic thickness, the structures of oxides are strongly influenced by the chemical environment and interaction with other phases, making atomic-scale characterization and theoretical modeling very difficult.

The combination of several metallic elements complicates characterization still further, as the elements can occupy multiple oxidation and coordination states, can produce new ordered phases, and can create new combinations of complementary active sites for catalysis.

These effects are precisely those we wish to take advantage of in designing such materials, but the information we have is currently limited.

This project aims to shed light on one relevant material system—2D oxides/hydroxides of nickel, iron and cobalt—using state-of-the-art synchrotron-based X-ray methods for in situ and operando analysis, and using well-defined epitaxial oxide layers as model samples.

Experiments will be directly coupled with theory-based structure prediction, taking advantage of the latest advances in global optimization algorithms for surfaces.