Enumeration of surface site nuclearity and shape in a database of intermetallic low-index surface facets

Active late transition metal (TM) atoms embedded in a post-transition metal host lattice can lead to surfaces with well-defined active site geometry. We developed an open-source toolkit to catalog and classify intermetallic surfaces for their surface site nuclearity using crystal graph representations. Our tool was used to systematically enumerate 29,002 low Miller index surfaces across a set of 30 possible active TM/inactive post-TM metal combinations from the AFLOW database. A Surface Nuclearity Calculator was developed to identify surfaces that expose active sites with isolated surface clusters of a specific number (nuclearity) of late TM atoms. The tool also identifies the shape of the isolated surface TM cluster. The Surface Nuclearity Calculator can be used by others to identify intermetallic compositions and surface terminations that will expose active sites of desired size and shape.