Electric Double Layer at the Rutile (110) Surface. 4. Effect of Temperature and pH on the Adsorption and Dynamics of Ions
作者： M. Předota , M. L. Machesky , D. J. Wesolowski , P. T. Cummings
DOI: 10.1021/JP407124P
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摘要: Adsorption of Rb+, Na+, Sr2+, and Cl– on hydroxylated (110) rutile surfaces was studied by molecular dynamics (MD) simulations. Our previous work extended to the range surface charge densities from −0.2 +0.1 C/m2 (from −0.4 for Sr2+) temperatures 25, 150, 250 °C. These conditions can be linked experimental pH values macroscopic titrations powders with dominated 110 crystal planes. Simulations revealed that Na+ Sr2+ adsorb closer surface, shifting predominately bidentate tetradentate inner-sphere binding increasing temperature, whereas Rb+ is at all temperatures. differences are related hydration energies, which must partially overcome decrease temperature lowest Rb+. The interaction generally less than cations because repulsion oxyge...
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