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

IF 6.5 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Catalysis Pub Date : 2024-10-28 DOI:10.1016/j.jcat.2024.115795

Unnatti Sharma , Angela Nguyen , John R. Kitchin , Zachary W. Ulissi , Michael J. Janik

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.

Abstract Image

查看原文本刊更多论文

金属间低指数表面面数据库中表面位点核性和形状的列举

活性晚期过渡金属 (TM) 原子嵌入后过渡金属主晶格中，可形成具有明确活性位点几何形状的表面。我们开发了一个开源工具包，利用晶体图表示法对金属间表面的表面位点核性进行编目和分类。我们使用该工具系统地列举了 AFLOW 数据库中 30 种可能的活性 TM/活性后 TM 金属组合中的 29,002 个低米勒指数表面。我们开发了一种表面核度计算器，用于识别那些暴露出具有特定数量（核度）后 TM 原子的孤立表面原子团的活性位点的表面。该工具还能识别孤立表面 TM 原子团的形状。其他人员可以使用表面核度计算器来确定金属间化合物和表面端接，从而暴露出所需的尺寸和形状的活性位点。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Catalysis 工程技术-工程：化工

CiteScore

12.30

自引率

5.50%

发文量

447

审稿时长

31 days

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.