Unnatti Sharma , Angela Nguyen , John R. Kitchin , Zachary W. Ulissi , Michael J. Janik
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引用次数: 0
Abstract
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.
期刊介绍：
The Journal of Catalysis publishes scholarly articles on both heterogeneous and homogeneous catalysis, covering a wide range of chemical transformations. These include various types of catalysis, such as those mediated by photons, plasmons, and electrons. The focus of the studies is to understand the relationship between catalytic function and the underlying chemical properties of surfaces and metal complexes.
The articles in the journal offer innovative concepts and explore the synthesis and kinetics of inorganic solids and homogeneous complexes. Furthermore, they discuss spectroscopic techniques for characterizing catalysts, investigate the interaction of probes and reacting species with catalysts, and employ theoretical methods.
The research presented in the journal should have direct relevance to the field of catalytic processes, addressing either fundamental aspects or applications of catalysis.
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