Design of new visible light Pt photocatalyst based on the TDDFT study of properties of transition metal complexes

Abstract

AbstractVisible light photocatalysis has been paid a lot of attention because of its green and lower energy consuming. To trigger a reaction via energy transfer, a potential visible light photocatalyst not only has absorption under visible light but also needs a high triplet excitation energy. In this scene, the density functional theory B3LYP methods were used to investigate the properties of transition metal complex photocatalysts and design new potential visible light photocatalysts. The calculation result shows that the studied Ir complexes have a relatively high ET values (energy gap between the triplet excited state and ground state). The introduction of electron‐donating groups to Ir complexes causes a slight redshift in the absorption spectrum. Moreover, the electronic structure and atomic radius of the central metal atom have a great influence on the properties of those complexes of “fac‐M(ppy)3” (transition metal complexes with facial structure and three ppy ligands, M = Pt, Ni, Rh, Ru, Fe). Based on the study of transition metal complexes, new visible light Pt complex photocatalysts that have both good absorption under visible light and high ET value have been designed here. The designed new Pt complexes are expected to be potential candidates as visible light photocatalysts.