Alculated (a) 1D and (b) 2D surface Pourbaix diagrams of FeS2(111) considering different coverages of SV, O*, H*, and HO*. The experimental potentials at the highest faradaic efficiencies of reported ...
From DFT calculation to ML prediction, the potential catalysts with highly active and selective performance are efficiently screened by four ML models, i.e. decision tree, random forest, support ...
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