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Simulation of the adsorption of CaCl2 on Mg(OH)2 planes

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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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Authors and Affiliations

  1. Department of Chemical Engineering, Tsinghua University, Beijing, China

    Qi Wang, Lan Xiang, Ying Cai Zhang & Yong Jin

Authors
  1. Qi Wang
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  2. Lan Xiang
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  3. Ying Cai Zhang
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  4. Yong Jin
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Corresponding author

Correspondence to Lan Xiang.

Additional information

Project supported by the National Natural Science Foundation of China (No. 50574051).

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Wang, Q., Xiang, L., Zhang, Y.C. et al. Simulation of the adsorption of CaCl2 on Mg(OH)2 planes. J Mater Sci 43, 2387–2392 (2008). https://doi.org/10.1007/s10853-007-2028-5

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  • DOI: https://doi.org/10.1007/s10853-007-2028-5

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