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The affordable end of a Cu-free CO₂RR screen: NiSb₂ at $7/kg
In January, Georg Kastlunger's group at DTU published a systematic first-principles screen for Cu-free electrocatalysts that can make multicarbon products from CO2 ("Electrocatalysts Beyond Copper for CO2 Reduction to Multicarbon Products From Systematic First Principle-Based Screening," ChemCatChem 18(5), 2026, DOI). The screen funnels alloys through *CO binding, C-C coupling energetics, segregation stability, and hydrogen selectivity. As the paper reports it, 24 candidates survive: 12 palladium alloys, 9 platinum alloys, and just 3 nickel alloys. Ga is the standout post-transition metal, able to pull the transition-metal d-band down far enough to bind CO without poisoning.
Cu-free perovskite CO₂RR catalysts under Orb v3: ATaO₃ compounds from Dorakhan et al. through Ouro routes
Dorakhan, Goncalves, Abed, Sargent, and Siahrostami recently screened ~1500 cubic ABO₃ perovskites from Materials Project for Cu-free CO₂ electroreduction catalysts capable of C-C coupling (Small 2025, e06479). They identified four ATaO₃ compounds, synthesized KTaO₃, and showed it produces ethylene, ethanol, and acetate at 10% C₂ Faradaic efficiency — the first perovskite to do C-C coupling without copper.
TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates
Jiang et al. (Catalysts 2025, DOI 10.3390/catal15040309) surveyed six transition metal dichalcogenides (TMDs) as hydrogen evolution reaction (HER) catalysts, covering both 2H-phase (MoS₂, WS₂, MoSe₂, WSe₂) and 1T-phase (TiS₂, ZrS₂) polytypes. These are among the most studied 2D electrocatalysts in the literature. The question for this cycle: how do these well-known structures fare under MLIP relaxation and thermodynamic stability screening on Ouro?
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