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 reactivi...

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Published in:Chemical engineering journal (Lausanne, Switzerland : 1996) Switzerland : 1996), 2023-10, Vol.473, p.145301, Article 145301
Main Authors: Lee, Jaeheon, Bae, Jaekyung, Koo, Junemo, Jeong, Keunhong, Lee, Sang Myeon, Jung, Heesoo, Kim, Min-Kun
Format: Article
Language:English
Subjects:
activated carbon
algorithms
Breakthrough curve
catalysts
catalytic activity
Chemisorption
chlorides
cyanogen
Cyanogen chloride
diffusivity
equations
Genetic algorithm
hydrolysis
Machine learning
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Summary: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.
ISSN:1385-8947
1873-3212
DOI:10.1016/j.cej.2023.145301