Abstract
The adsorption behavior of Ca2+ and Cl− on Mg(OH)2 planes was simulated using Universal Force Field method. The energy, the capacity and the configuration involved in the adsorption process were estimated. The results showed that Ca2+ was easier to be adsorbed and incorporated on the (001) plane than other planes such as (100), (101) and (110) planes. The incorporation of Cl− in Mg(OH)2 was difficult since the radius for Cl− is much bigger than that of OH−. The adsorption of Ca2+ on (001) plane at elevated temperature may inhibit the growth along [001] direction, leading to occurrence of the (001) plane, the shrinkage of the (101) and (110) planes and the formation of Mg(OH)2 plates with bigger ratios of diameter to thickness.
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