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Chemical and molecular descriptors for the reactivity of amines with CO2 / Anita S. Lee in Industrial & engineering chemistry research, Vol. 51 N° 42 (Octobre 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 42 (Octobre 2012) . - pp. 13609–13618 Titre : Chemical and molecular descriptors for the reactivity of amines with CO2 Type de document : texte imprimé Auteurs : Anita S. Lee, Auteur ; John R. Kitchin, Auteur Année de publication : 2012 Article en page(s) : pp. 13609–13618 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Reactivity  amines Résumé : Amine-based solvents are likely to play an important role in CO2 capture applications in the future, and the identification of amines with superior performance will facilitate their use in CO2 capture. While some improvements in performance will be achieved through process modifications, modifying the CO2 capture performance of an amine also implies in part an ability to modify the reactions between the amine and CO2 through development of new functionalized amines. We present a computational study of trends in the reactions between CO2 and functionalized amines with a focus on identifying molecular descriptors that determine trends in reactivity. We examine the formation of bicarbonate and carbamate species on three classes of functionalized amines: alkylamines, alkanolamines, and fluorinated alkylamines including primary, secondary, and tertiary amines in each class. These functional groups span electron-withdrawing to donating behavior, hydrogen-bonding, extent of functionalization, and proximity effects of the functional groups. Electron withdrawing groups tend to destabilize CO2 reaction products, whereas electron-donating groups tend to stabilize CO2 reaction products. Hydrogen bonding stabilizes CO2 reaction products. Electronic structure descriptors based on electronegativity were found to describe trends in the bicarbonate formation energy. A chemical correlation was observed between the carbamate formation energy and the carbamic acid formation energy. The local softness on the reacting N in the amine was found to partially explain trends of carbamic acid formation energy. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301419q [article] Chemical and molecular descriptors for the reactivity of amines with CO2 [texte imprimé] / Anita S. Lee, Auteur ; John R. Kitchin, Auteur . - 2012 . - pp. 13609–13618. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 42 (Octobre 2012) . - pp. 13609–13618 Mots-clés : Reactivity  amines Résumé : Amine-based solvents are likely to play an important role in CO2 capture applications in the future, and the identification of amines with superior performance will facilitate their use in CO2 capture. While some improvements in performance will be achieved through process modifications, modifying the CO2 capture performance of an amine also implies in part an ability to modify the reactions between the amine and CO2 through development of new functionalized amines. We present a computational study of trends in the reactions between CO2 and functionalized amines with a focus on identifying molecular descriptors that determine trends in reactivity. We examine the formation of bicarbonate and carbamate species on three classes of functionalized amines: alkylamines, alkanolamines, and fluorinated alkylamines including primary, secondary, and tertiary amines in each class. These functional groups span electron-withdrawing to donating behavior, hydrogen-bonding, extent of functionalization, and proximity effects of the functional groups. Electron withdrawing groups tend to destabilize CO2 reaction products, whereas electron-donating groups tend to stabilize CO2 reaction products. Hydrogen bonding stabilizes CO2 reaction products. Electronic structure descriptors based on electronegativity were found to describe trends in the bicarbonate formation energy. A chemical correlation was observed between the carbamate formation energy and the carbamic acid formation energy. The local softness on the reacting N in the amine was found to partially explain trends of carbamic acid formation energy. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie301419q

Evaluation of a primary amine - functionalized ion - exchange resin for CO2 capture / W. Richard Alesi in Industrial & engineering chemistry research, Vol. 51 N° 19 (Mai 2012) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 51 N° 19 (Mai 2012) . - pp. 6907-6915 Titre : Evaluation of a primary amine - functionalized ion - exchange resin for CO2 capture Type de document : texte imprimé Auteurs : W. Richard Alesi, Auteur ; John R. Kitchin, Auteur Année de publication : 2012 Article en page(s) : pp. 6907-6915 Note générale : Industrial chemistry Langues : Anglais (eng) Mots-clés : Carbon  dioxide  Ion  exchange  resin Résumé : A primary amine-functionalized polymeric ion-exchange resin (Lewatit VP OC 1065, Lanxess) was evaluated for use in CO2 capture applications. The polymeric resin was characterized by SEM, DRIFTS-IR, N2 adsorption isotherms, and packed bed sorption measurements to determine some of the characteristic properties of the resin. Capture capacities ranging from 1.85 to 1.15 mol CO2/kg sorbent were obtained in a packed bed reactor exposed to 10 vol % CO2 in N2 at adsorption temperatures ranging from 30 to 70 °C. The capture capacity of the resin was stable over 18 adsorption/regeneration cycles. The resin was evaluated through thermogravimetric analysis to have a low moisture adsorption (1.5 mol H2O/kg sorbent). It is possible to completely regenerate the resin under 1 atm of CO2 at 200 °C. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25900244 [article] Evaluation of a primary amine - functionalized ion - exchange resin for CO2 capture [texte imprimé] / W. Richard Alesi, Auteur ; John R. Kitchin, Auteur . - 2012 . - pp. 6907-6915. Industrial chemistry Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 51 N° 19 (Mai 2012) . - pp. 6907-6915 Mots-clés : Carbon  dioxide  Ion  exchange  resin Résumé : A primary amine-functionalized polymeric ion-exchange resin (Lewatit VP OC 1065, Lanxess) was evaluated for use in CO2 capture applications. The polymeric resin was characterized by SEM, DRIFTS-IR, N2 adsorption isotherms, and packed bed sorption measurements to determine some of the characteristic properties of the resin. Capture capacities ranging from 1.85 to 1.15 mol CO2/kg sorbent were obtained in a packed bed reactor exposed to 10 vol % CO2 in N2 at adsorption temperatures ranging from 30 to 70 °C. The capture capacity of the resin was stable over 18 adsorption/regeneration cycles. The resin was evaluated through thermogravimetric analysis to have a low moisture adsorption (1.5 mol H2O/kg sorbent). It is possible to completely regenerate the resin under 1 atm of CO2 at 200 °C. ISSN : 0888-5885 En ligne : http://cat.inist.fr/?aModele=afficheN&cpsidt=25900244