Quantification of Interface Interaction for Iron-Based Catalyst Via Reaxff

Abstract

A growing topic of strain-engineered catalysis, aiming at modulating the catalytic activity of materials using strain, has gained much attention in recent decades. Despite extensive experimental and theoretical efforts being made, it is still unclear how the strain or interface impacts the catalysis, however, this fundamental information is crucial for understanding strain-engineered catalysis. Therefore, the ReaxFF approach had been applied to comprehensively explore the direct strain and three types of indirect strain of interface affect the CO oxidation, which opens up new avenues for strain-engineered catalysis. The results reveal that the appearance of the 2D rectangular interfaces between Fe (100) and FexCy (Fe5C2 and Fe3C) facilitates CO dissociation. A positive correlation exists between the CO dissociation number and the interfacial area of the 2D circular interfaces. For all interface types, its influence on CO dissociation performance is complex and may not have clear general guidelines.

Keywords: strain, Lattice Mismatch, ReaxFF, interface, FexCy