Understanding the catalytic chemisorption of the cyanogen chloride via breakthrough curve and genetic algorithm

This study investigated the catalytic chemisorption of cyanogen chloride(CK) with a metal(ASZM) – triethylenediamine(TEDA) complex. XPS data, IR spectra, and DFT calculations demonstrated that the synergetic catalytic hydrolysis of CK by ASZM-TEDA is kinetically favorable, with the enhanced reactivity of water on the catalyst as the primary cause for the accelerated catalytic hydrolysis. To validate the results, ASZM-TEDA was impregnated into activated carbon beads to form a packed-bed reactor for this breakthrough experiment. The proposed species-transport equation parameters were fitted using the genetic algorithm, and the correlation between parameters was compared. The study concludes that TEDA can affect the diffusivity for overall mass transfer-related reactions and accelerate the catalytic reaction of metal with CK. This study is the first to describe chemisorbed breakthrough with catalyst reaction in-depth and provides insights into the optimized ratio between TEDA and metal complexes. This methodology can be applied to various breakthrough experiments with chemical reactions. [Display omitted] •Hydrolysis of CK within the metal-triethylenediamine complex was deeply studied.•TEDA accelerated the catalytic reaction of metal with CK by forming a water complex.•Breakthrough curve and species transport equation were compared based on the genetic algorithm.•First study to analyze chemisorbed breakthrough behavior in depth.