Design and optimization of thiophene electron donor modified metalloporphyrin photocatalyst in CO2 reduction process
Paper ID : 1524-ICNS
Authors:
Azar Ostovan, Alireza Moshfegh *
Sharif University of Technology
Abstract:
In this study, density functional theory (DFT) calculation has applied to design a new type of photocatalytic nanoreactor, composed of metalloporphyrin (MPor) as an active site with low band gap (LBG) thiophen-based oligomers as electron donor (ED). The frontier molecular orbitals (FMOs), UV–Vis absorption spectra, CO2 binding energy and Hirshfeld charge analysis were investigated using the density functional theory to evaluate photocatalytic CO2 reduction activity. A series of metal ions (M= Co, Ni, Cu, Zn) were placed into the centre of the porphyrin ring to carefully investigate the effect of central metal ion on the CO2 photoreduction ability. Our theoretical results reveal that all nanoreactors have demonstrated reasonable photocatalytic performance with a higher activity for the NiPor(DTTTD)4 nanoreactor toward CO2 adsorption. We believe that our computational design can provide an insight into the CO2 photoreduction process in both experimental and computational studies.
Keywords:
Density functional theory, Porphyrin, Nanoreactors, CO2 photoreduction, Thiophen-based oligomer
Status : Abstract Accepted (Oral Presentation)