Browsing Geology by Subject "Density Functional Theory"

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    • Is bicarbonate stable in and on the calcite surface? 

      Rodriguez-Blanco, Juan (2016)
      We have used density functional theory with the COSMO-RS implicit solvent model to predict the pKa for the deprotonation of bicarbonate to carbonate, i.e. HCO3− <=> CO32− + H+, when HCO3− is included in, and adsorbed on, ...