Tuning the photocatalytic properties of porphyrins for hydrogen evolution reaction: An in-silico design strategy

Porphyrins constitute a class of attractive materials for harvesting sunlight and promote chemical reactions following their natural activity the photosynthetic process in plants. In this work, we employ an in-silico design strategy to propose novel porphyrin-based as photocatalysts hydrogen evolution reaction (HER). More specifically, set meso-substituted porphyrins with donor-acceptor architecture are evaluated within density functional theory (DFT) framework, according these screening criteria: i) broad absorption spectrum ultraviolet–visible (UV–Vis) near infrared (NIR) range, ii) suitable redox potentials drive uphill that lead molecular formation, iii) low exciton binding free energy ( E b ), iv) (ΔG H quantity should present HER overpotentials, ideally ΔG = 0. The outcomes indicate Se-containing compound, where donor ligands attached porphyrin core by spacer, outstands most promising candidate is presented work. It displays visible NIR regions up 1000 nm, catalytic power, (in special high dielectric constant environment, such water) lowest +0.082 eV. This comparable, absolute values, value exhibited platinum −0.10 eV), one efficient catalysts HER. • Novel proposed includes UV–Vis profile, power . All candidates have electron transfer. Se-based compound series. Nitrogen relevant site production materials.