First-principles calculations of equilibrium cerium isotope fractionation in aqueous solution and during adsorption onto goethite

The PBE0/SDD level is tested to be suitable in Table S1. The scaling factor is shown in Table S2. The different figures on fractionation factor is tested in Table S3. And the figure S1 shows the fractionation factor of adsorption surface complex of goethite with different amounts of water molecules.

PBE0/SDD能级经检验适用于表S1。缩放系数详见表S2。表S3对分馏因子不同的数值进行了测试。图S1展示了针铁矿吸附表面复合物在不同水分子数量条件下的分馏因子。