Co Anchored B₃₆ Cluster as a Novel Single Atom Catalyst for Removing Toxic CO Molecules: A Mechanistic First‐Principles Study

Abstract

The catalytic oxidation of toxic carbon monoxide (CO) into carbon dioxide (CO2) is one of the most significant reactions in heterogeneous catalysis and industrial chemistry. Hence, finding efficient and cost‐effective catalysts for CO oxidation is very critical. In this study, the electronic and catalytic properties of a Co atom incorporated B36 cluster (Co@B36) are investigated by means of first‐principles calculations. The results show that the Co atom can seriously tune the properties of the B36 cluster due to significant hybridization between the 3d states of the Co atom and the B‐2p states of the surrounding B atoms. This induces a significant positive charge on the Co atom, providing an active site for O2 and CO molecules to attack. Furthermore, the well‐known mechanisms for CO oxidation, namely the Eley‐Rideal (ER), Langmuir‐Hinshelwood (LH), termolecular Eley‐Rideal (TER), and new Eley‐Rideal (NER), are taken into account in this work. According to our findings, the LH and TER mechanisms are the most energetically efficient routes for CO oxidation; however, the favored mechanism may be depending on the relative concentrations of CO and O2 molecules in the reaction mixture. The obtained activation energies through the TER and LH mechanisms are also comparable with those reported on noble metals. The findings of this work might help in the design and manufacture of noble‐metal free single atom catalysts for the removal of harmful CO molecules from the environment.

Design, Synthesis, and Biological Evaluation of Dexibuprofen Derivatives as Novel Anti‐Inflammatory, Antioxidant and Molecular Docking Studies

“…The receptor gird is a crucial input file for ligand docking studies. During this stage, co‐crystallized ligands were removed, and the active site's position and size were determined so that receptor grids could correctly illustrate it [40,41] . Using the ligands in the crystal structures, the active site of the receptor was determined (arachidonic acid for LOX; arachidonic acid is not present in the crystal structures of CoX‐1 and Cox‐2).…”

“…The purpose of this investigation was to analyze the prevalence of the use of anti‐inflammatory compounds having anti‐oxidant properties. In this context and based on our previous work, [22] the present research emphasizes synthesis and anti‐inflammatory action of (2S)‐2‐[4‐(2‐methylpropyl)phenyl]propanoic acid derivatives DR1‐DR11. All of the synthesized prodrugs were characterized by FT‐IR, 1 H‐NMR, 13 C‐NMR spectroscopy, and elemental analysis.…”