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Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO2reduction; an: ab initio study
, Article Physical Chemistry Chemical Physics ; Volume 22, Issue 40 , 2020 , Pages 23128-23140 ; Papior, N ; Zahedi, M ; Moshfegh, A. Z ; Sharif University of Technology
Royal Society of Chemistry
2020
Abstract
A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the...