Selectivity of Cobalt Corrole for CO vs. O₂ and N₂ in Indoor Pollution.

ABSTRACT: Coal combustion causes indoor pollution of CO. In this work, DFT calculations on cobalt corrole (Co(Cor)) with three most common indoor gas molecules (N₂, O₂ and CO) were performed. The Mulliken spin densities show that the ground states of Co(N₂)(Cor), Co(CO)(Cor) and Co(OC)(Cor) have an anti-ferromagnetic coupling fashion of the electrons on the Co 3d _z² orbital and the π orbital of the corrole ring. However, Co(O₂)(Cor) has a triplet ground state. With the spin contamination corrections, the Co(N₂)(Cor) binding energy was obtained at -50.6 kcal mol^-1 (B3LYP-D3). While CO can interact with Co(Cor) in two different ways, and their binding energies were -22.8 and -10.9 kcal mol^-1 (B3LYP-D3) f

SUBMITTER: Sheng X 

PROVIDER: S-EPMC5674038 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature