Issue 51, 2015

Photoreduction of CO2 to CO by a mononuclear Re(i) complex and DFT evaluation of the photocatalytic mechanism

Abstract

A new method was reported for the high-yield synthesis of a mononuclear Re(I) complex, fac-[Re(phen-dione)(CO)3Cl] (where phen-dione = 1,10-phenanthroline-5,6-dione). The photochemical activity of the Re(I) complex for the photoreduction of CO2 to CO was investigated under different conditions. Density functional theory (DFT) calculations were used to evaluate the photocatalytic mechanism for the photoreduction of CO2 to CO in the presence of the Re(I) complex as a photocatalyst through a detailed comparison of two potential pathways: (I) regeneration of the initial catalyst, and (II) formation of a solvent-coordinated Re(I) complex. Although the theoretical calculations reveal that the regeneration of the initial photocatalyst through the reassociation of the Re(I) cationic intermediate with Cl is more thermodynamically favorable than the formation of a solvent-coordinated Re(I) species, the present results show that both catalytic cycles with the inclusion of solvation effects are thermodynamically favorable.

Graphical abstract: Photoreduction of CO2 to CO by a mononuclear Re(i) complex and DFT evaluation of the photocatalytic mechanism

Article information

Article type
Paper
Submitted
01 feb 2015
Accepted
30 apr 2015
First published
30 apr 2015

RSC Adv., 2015,5, 41125-41134

Author version available

Photoreduction of CO2 to CO by a mononuclear Re(I) complex and DFT evaluation of the photocatalytic mechanism

J. Shakeri, H. Farrokhpour, H. Hadadzadeh and M. Joshaghani, RSC Adv., 2015, 5, 41125 DOI: 10.1039/C5RA02002F

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