Research on the capture of flue gases of the metal-organic framework Ni(BDC)(TED)0.5 by the classical simulation method
The emission of toxic gases has massive negative impacts on the environment and human health such as CO2 and SO2 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 was evaluated as a porous material with strong adsorption of CO2 and SO2. By grand canonical Monte Carlo simulation, we quantitatively evaluated the capture capacities of CO2 and SO2 in based on the adsorption mechanism. Our results indicated the adsorption of SO2 was higher than that of CO2 in the pressures below 25 bar. Meanwhile, in the high-pressure range, the CO2 adsorption in was still in increase, reaching at , but SO2 adsorption was soon saturated at the pressure of with . The stronger adsorption of SO2 compared with CO2 in the low-pressure range was also elucidated by the isosteric heat of adsorption that was of SO2 ( ), which was much greater than that of CO2 ( ) on .