Controlling the nucleophilic properties of cobalt salen complexes for carbon dioxide capture

Abstract

The nucleophilic properties of cobalt salen complexes are examined using density functional theory to investigate its carbon fixing capacity.

A DFT study of the adsorption energy and electronic interactions of the SO2 molecule on a CoP hydrotreating catalyst

“…The Kohn-Sham wave functions were expanded in plane waves up to an energy cut-off of 520 eV, ensuring the high accuracy of this work compared to previous theoretical studies. 29,[51][52][53][54] The CoP surfaces were constructed by two-dimensional translational symmetry 55 using the repeated slab method. We considered slabs of six or more CoP layers (depending on the cleavage plane) with a lateral length size of minimum 5 A (p(1 Â 1) or replicated p(2 Â 1) if needed), and a vacuum thickness corresponding to 20 A was chosen to separate the two surface slabs to avoid articial interactions between them.…”

Toward a Comprehensive Understanding of Amorphous Photocatalysts: Fundamental Hypotheses and Applications in CO2 Photoreduction

“…However, these active sites govern the hapticity and product selectivity of the CO 2 molecules. As we all know, hapticity refers to the relationship between the number of metals and the number of ligands; in this case, we consider CO 2 a ligand and metal atoms to be present in the photocatalyst [44–47] . Generally, this phenomenon is simple to explain when the crystalline phase is present, but it will be difficult if there is a material disorder on the surface of the photocatalyst.…”

“…As we all know, hapticity refers to the relationship between the number of metals and the number of ligands; in this case, we consider CO 2 a ligand and metal atoms to be present in the photocatalyst. [44][45][46][47] Generally, this phenomenon is simple to explain when the crystalline phase is present, but it will be difficult if there is a material disorder on the surface of the photocatalyst. Many studies currently describe the mechanism of CO 2 molecule adsorption or interaction with catalytic surfaces in crystalline materials.…”

Electronic Effect Promoted Visible-Light-Driven CO2-to-CO Conversion in a Water-Containing System

“…It is known that tuning redox properties of the active metal centers via coordination sphere chemistry achieved by ligand modification has been widely used to explore complexes with high performance for homogeneous catalytic reactions . Schiff base ligands which are easily synthesized and regulated − can stabilize different oxidation states of metal centers and control the performance of complexes in catalytic reactions. , Many Schiff base complexes have been synthesized and applied in the field of activation and conversion of small molecules. − In fact, salen complexes constructed by Schiff base ligands usually show unsaturated coordination pattern of the metal centers, which facilitate the formation of M–CO 2 adduct to activate and reduce CO 2 molecules. , However, salen complexes have rarely been designed as catalysts for photocatalytic CO 2 reduction. , Recently, two salen complexes with coordinatively unsaturated metal centers have been reported as efficient catalysts for photoinduced CO 2 reduction in a water-containing system by our group . To further improve the selectivity, activity, and stability of the catalysts for photochemical conversion of CO 2 in aqueous systems, we devote to develop new Co-salen complex catalysts with higher performance for photochemical reduction of CO 2 by regulating the electronic effect of the substituents on the ligands.…”