TY - JOUR
T1 - Direct air capture of CO2 with an Amine Resin
T2 - A molecular modeling study of the CO2 capturing process
AU - Buijs, Wim
AU - de Flart, Stijn
PY - 2017
Y1 - 2017
N2 - Several reactions, known from other amine systems for CO2 capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO2 capture process: the physisorption process prior to the CO2-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each other. Based on this structure, the preferred adsorption mode of CO2 and H2O was established. Next, using standard Density Functional Theory two catalytic reactions responsible for the actual CO2 capture were identified: direct amine and amine-H2O catalyzed formation of carbamic acid. The latter is a new type of catalysis. Other reactions are unlikely. Quantitative verification of the molecular modeling results with known experimental CO2 adsorption isotherms, applying a dual site Langmuir adsorption isotherm model, further supports all results of this molecular modeling study.
AB - Several reactions, known from other amine systems for CO2 capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO2 capture process: the physisorption process prior to the CO2-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each other. Based on this structure, the preferred adsorption mode of CO2 and H2O was established. Next, using standard Density Functional Theory two catalytic reactions responsible for the actual CO2 capture were identified: direct amine and amine-H2O catalyzed formation of carbamic acid. The latter is a new type of catalysis. Other reactions are unlikely. Quantitative verification of the molecular modeling results with known experimental CO2 adsorption isotherms, applying a dual site Langmuir adsorption isotherm model, further supports all results of this molecular modeling study.
UR - http://resolver.tudelft.nl/uuid:b574e55e-5fe8-40d4-b5f3-124711e02788
U2 - 10.1021/acs.iecr.7b02613
DO - 10.1021/acs.iecr.7b02613
M3 - Article
SN - 0888-5885
VL - 56
SP - 12297
EP - 12304
JO - Industrial and Engineering Chemistry Research
JF - Industrial and Engineering Chemistry Research
IS - 43
ER -