Investigating the purification of syngas gas mixture with CO adsorption by UIO-۶۶ (Zr)-(OH)۲ with Molecular Simulation method

Syngas or synthetic gas is a gaseous mixture of hydrogen and carbon monoxide, which has applications such as the production of methanol, ammonia, and also as a source of hydrogen fuel. This gas can be produced from any source that contains hydrocarbons. Considering that carbon monoxide is a polluting gas and also reduces the calorific value of syngas, it is necessary to separate it from this gas mixture to obtain pure hydrogen. Various methods have been investigated for the separation of gas mixtures, and the method of adsorption in porous solid adsorbents is one of the cheapest in terms of energy consumption. Among the porous adsorbents, Metal Organic Frameworks (MOF) have attracted the attention of researchers due to their high specific surface area, high pore volume, thermal and chemical stability, suitable selective adsorption, good adsorption capacity, and the ability of structural changes. In the meantime, the organic metal framework UIO-۶۶ (Zr)-(OH)۲, due to having a zirconium center, has higher moisture and chemical stability, suitable selectivity, as well as easy and cheap synthesis, and is a suitable option in many separations. In this work, molecular simulation of CO adsorption in UIO-۶۶ (Zr)-(OH)۲ is performed. The results show that this MOF has a good capacity to capture and separate CO from the syngas gas mixture.

کلیدواژه ها:

Metal Organic Frameworks ، Molecular Simulation ، Hydrogen Purification