Quantification of Interface Interaction between Fe and Fe x C y via ReaxFF

K Lu and YR He and YW Zhou and WP Guo and Y Yang and YW Li and XD Wen, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 15839-15851 (2023).

DOI: 10.1021/acs.jpcc.3c03762

A growingtopic of strain-engineered catalysis, aiming at modulatingthe catalytic activity of materials using strain, has gained muchattention in recent decades. Despite extensive experimental and theoreticalefforts being made, it is still unclear how the strain or interfaceimpacts the catalysis; however, this fundamental information is crucialfor understanding strain-engineered catalysis. Therefore, the ReaxFFapproach had been applied to comprehensively explore the direct strainand three types of indirect strain of interface affect the CO dissociation,which opens up new avenues for strain-engineered catalysis. The resultsreveal that the appearance of the two-dimensional (2D) rectangularinterfaces between Fe(100) and Fe (x) C (y) (Fe5C2 and Fe3C) facilitates CO dissociation. A positive correlation exists betweenthe CO dissociation number and the interfacial area of the 2D circularinterfaces. For all interface types, its influence on the CO dissociationperformance is complex and may not have clear general guidelines.

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