Research on the capture of flue gases of the metal-organic framework Ni(BDC)(TED)0.5 by the classical simulation method
Abstract
The emission of toxic gases has massive negative impacts on the environment and human health such as CO 2 and SO 2 because of the rapid increase of the global population and the burning of more and more fossil fuels to meet energy needs. Together with seeking alternative clean energy sources, finding methods to capture, reduce and treat harmful gases in the environment is urgent to prevent climate change and global warming. The metal-organic framework Ni BDC TED 0.5 was evaluated as a porous material with strong adsorption of CO 2 and SO 2 . By grand canonical Monte Carlo simulation, we quantitatively evaluated the capture capacities of CO 2 and SO 2 in Ni BDC TED 0.5 based on the adsorption mechanism. Our results indicated the adsorption of SO 2 was higher than that of CO 2 in the pressures below 25 bar. Meanwhile, in the high-pressure range, the CO 2 adsorption in Ni BDC TED 0.5 was still in increase, reaching 14.4 mmol/g at 50 bar , but SO 2 adsorption was soon saturated at the pressure of 5 bar with 13.6 mmol/g . The stronger adsorption of SO 2 compared with CO 2 in the low-pressure range was also elucidated by the isosteric heat of adsorption that was Q st of SO 2 ( 32.7 kJ/mol ), which was much greater than that of CO 2 ( 17.3 kJ/mol ) on Ni BDC TED 0.5 .