The competition between H2O and CO2 adhesion at reservoir conditions: A DFT study of simple mineral models and the entropy, ZPE, dispersion and T, P variations

We have studied the absorption of CO2 and H2O to 4 mineral types by very simple model compounds to be able to address computational effects such as entropy via frequency calculations. The results enable us to make statements for temperatures and pressures that are relevant for CO2 storage reservoirs.58