There is growing concern that anthropogenic carbon dioxide (CO2) are contributing to global climate change.  MgO-based absorbents have been recognized as a promising CO2 absorbent at intermediate temperature since MgO chemically reacts with CO2 to form thermally stable MgCO3. Though MgO shows a high theoretical CO2 capture capacity, the reported CO2 uptake of commercial bulk MgO could be as low as 0.5 mmol of CO2/g as a result of the limited base sites.  Besides, the carbonation process of MgO is kinetically controlled and the reaction rate could be limited by its high lattice energy.  Therefore, researchers have been devoted to optimize the CO2 absorption ability via introducing alkali metal carbonates or nitrates or synthesizing nanostructured MgO sorbents doped with alkaline metal eutectic mixtures.

  Meanwhile, despite a considerable number of researches on the experimental CO2 capture performance of MgO-based adsorbents, CO2 capture process by MgO is still not fully understood at the atomic level.  This indicates a necessity for a comprehensive study on the atomic structure, surface reactivity, and interaction between CO2 and MgO.

  Therefore, we select MgO nanofibers，a new type of adsorbent, which is not reported in the literature, to carry out theoretic study on its CO2 capture behaviour.  This will not only greatly save experimental cost, but also give us the opportunity to investigate the effects of various factors that affect the adsorption process, such as moisture, pressure, and temperature.  It will help us to better our understanding of the CO2 control mechanism and to put forward guideline for performance optimization.