Efficient Screening of Bi–Metallic Electrocatalysts for Glycerol Valorization

Glycerol is a byproduct of biodiesel production and, as such, it limited economic value. By means electrooxidation, glycerol can be used feedstock for scalable hydrogen production, in addition to conversion value-added products. The development novel and efficient catalytic electrode materials the anodic side reaction key towards hydrogen-based energy economy. In present study, computational screening protocol combining DFT, scaling relations, microkinetic modeling allows rational selection catalysts that deliver low cost environmental sustainability. Activity chemical selectivity on pure metal discussed terms volcano-shaped plots. We find oxidation influenced by different landscape when presence water best classified comparison OH CH bond-breaking barriers. addition, we screened 3570 bi-metallic AB (L10) A3B (L12) ordered structures activity, stability, price, toxicity. filtering based criteria toxicity, resistance oxidation, miscibility, have identified 5 L10 structured (AgPd, AuPd, PtSb, CuPt, AgPt) 20 L12 (Ga3Ta, In3Ta, Ir3W, Ir3Mo, Cu3Pt, Ir3Ta, Ir3Re, Pd3Bi, Pd3Cu, Pd3W, Pd3Co, Pd3Sn, Pd3Mo, Pd3Ag, Pd3Ga, Pd3Ta, Au3Ru, Pd3In, Au3Ir, Pd3Au) are all predicted show high activity. also identify an additional 37 92 electrocatalysts with anticipated medium-high