Study of the chlorine-alkaline hydrogen peroxide reaction

Abstract

ii) For h > Dmin/2. The dimensionless foulant volume V{j,h) can be calculated by

Mechanism of the O2(1Δg) generation from the Cl2/H2O2 basic aqueous solution explored by the combined ab initio calculation and nonadiabatic dynamics simulation

“…An excess of hydrogen peroxide was experimentally used for the O 2 ( 1 Δ g ) generation with high yield . In this case, the concentration of hydroxyl ion is close to zero, due to the second initial reaction of in eq.…”

“…Since the simulated period is very short, the quantum yield for the O 2 ( 1 Δ g ) generation is probably overestimated by the present dynamics simulation. The O 2 ( 1 Δ g ) generation from the reaction of chlorine gas with basic H 2 O 2 aqueous solution was experimentally inferred to have a quantum yield of ~100% …”

“…When gaseous Cl 2 is mixed with the basic H 2 O 2 aqueous solution, singlet oxygen was observed to generate with high yield . As the trimolecular reaction takes place with little possibility, bimolecular reactions of Cl 2 + OH − , OH − + H 2 O 2 , and Cl 2 + H 2 O 2 might take place for the stoichiometric reaction .…”

“…Although numerous experimental studies have been devoted to generation of singlet oxygen for the chemical oxygen iodine laser and for its application in other laser technology, there is a general lack of information on how to generate O 2 ( 1 Δ g ) from the reaction of Cl 2 with H 2 O 2 in the basic aqueous solution. As far as we know, only three relevant articles were published till now in the field of electronic structure calculation.…”

“…At least, and 1 Δ g electronic states are involved for the O 2 ( 1 Δ g ) generation from the reaction of the dissolved Cl 2 with the basic H 2 O 2 aqueous solution. Therefore, the 1 Δ g → intersystem crossing (ISC) may have a considerable influence on the yield and efficiency of the O 2 ( 1 Δ g ) generation, which has not been explored in the experimental and theoretical studies . In addition, it has been established experimentally that O 2 ( 1 Δ g ) has the solvent‐dependent lifetime, which indicates that the interaction between solvent and O 2 ( 1 Δ g ) has a considerable influence on the nonadiabatic 1 Δ g → process.…”