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ISSN Online: 2377-424X

ISBN Print: 978-1-56700-421-2

International Heat Transfer Conference 15
August, 10-15, 2014, Kyoto, Japan

Effects of the Induced Charge on CO2 Adsorption in Cu-BTC at Different Temperature: A Combined Experimental and Molecular Simulation Study

Get access (open in a dialog) DOI: 10.1615/IHTC15.ads.008866
pages 992-1006

Résumé

CO2 adsorption in Cu-BTC metal organic framework was studied experimentally and numerically. The properties of synthesized Cu-BTC were characterized. The amount and isosteric heat of adsorption were tested synchronously on the combined PCTProE&E with Calver Calorimeter at different pressure and temperature of 35?. The effects of the temperature (range from 25?to 105?), pressure (10 kPa, 100 kPa and 1000 kPa) and induced charge (between guest and host molecular, guest and guest molecular) on the process of CO2 adsorption were studied by molecular simulation. The sites of adsorbate in Cu-BTC at different conditions were considered at molecular level. The simulation results agreed well experimental data. The amount and isosteric heat of adsorption declined with increased temperature because of enhanced molecular motion. Electrostatic interactions played important roles in the amount of CO2 adsorption than isosteric heat of adsorption and its contribution could reach up to 26.2%~51.6%. With increased pressure, the electrostatic contribution between guest and guest molecular became obvious. The form of CO2 adsorption in Cu-BTC was Cu2+???O=C=O due to the induced electrostatic interactions between CO2 and Cu-BTC.