Theoretical Investigation Of Water Exchange On The Nanometer-sized Polyoxocation Aio_4ai_(12)(oh)_(24)(h_2o)_(12)~(7+) (keggin-al_(13)) In Aqueous Solution

摘要

Water-exchange reactions are important for understanding broad aqueous reactions involving minerals and environmental processes. Water-exchange reactions in nanometer-sized clusters are particular interesting because they can be studied using simple experimental methods and simulated with different theoretical methods. Recently, the nanometer-sized clusters such as Keggin-Al_(13) (K-Al_(13)) have been used as experimental models to determine reaction rates and pathways of oxygen exchange reactions at the fundamental level because they expose functional groups that resemble those found on the minerals. The nanometer-sized clusters such as K-Al_(13) are also widely used as catalysts, clay-pillaring, and water-treat agents, and extensive studies of various aspects were carried out.