Creation, stabilization, characterization, and control of single transition metal (TM) atoms may lead to significant advancement of the next-generation catalyst. Metal organic network (MON) in which single TM atoms are coordinated and separated by organic ligands is a promising class of material that may serve as a single atom catalyst. Our density functional theory-based calculations of MONs in which dipyridyl tetrazine (DPTZ) ligands coordinate with a TM atom to form linear chains leads to two types of geometries of the chains. Those with V, Cr, Mo, Fe, Co, Pt, or Pd atoms at the coordination center are planar while those with Au, Ag, Cu, or Ni are non-planar. The formation energies of the chains are high (∼2.0–7.9 eV), suggesting that these MON can be stabilized. Moreover, the calculated adsorption energies of CO and O2on the metal atom at center of the chains with the planar configuration lie in the range 1.0–3.0 eV for V, Cr, Mo, Fe, and Co at the coordination center, paving the way for future studies of CO oxidation on TM-DPTZ chains with the above five atoms at the coordination center.
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
Computational screening of chemically active metal center in coordinated dipyridyl tetrazine networkmore » « less
Abstract -
Abstract In this brief perspective we analyze the present status of the field of defect engineering of oxide surfaces. In particular we discuss the tools and techniques available to generate, identify, quantify, and characterize point defects at oxide surfaces and the main areas where these centers play a role in practical applications.more » « less
