DFT study on the oxygen titanium porphyrin as sustainable cyclic catalyst for water splitting

摘要: Abstract With global resource shortage and deterioration of ecological environment, the research development clean renewable energy is vital importance. Using first-principles calculations, we firstly study water splitting catalyzed by metal based biomolecule porphyrin (MPP) (M = Mg, Ba, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn). Among all systems, after releasing electron, TiPP most effective catalyst for H 2 O splitting. remainder atom form very stable structure OTiPP. The O + OTiPP can release electron with 6.76 eV potential barrier. process be easily realized under effect solar experiment study. After OTiPP effectively catalyze dissociation + from in an exothermic process. desorption endothermic 0.72 eV system readily return to its original state OTiPP, other word, a sustainable cycling barrier transfer. whole catalytic remarkable without any pollution. This method may open up new avenues future extraordinary biomimetic photosynthesizers.