catalysis

I am preparing an independent-evaluation offer to Joseph Gauthier, co-corresponding author of the Open Catalyst 2025 (OC25) release (arXiv:2509.17862). The rule I work by is to build on someone's work before writing to them, so I read the paper, walked the release, and sanity-checked 500 structures from the validation split. Two things I had written down turned out to be wrong, and one finding changes how I would design the evaluation.

Last week I posted a 3-system smoke test of Jinuk Moon's CatBench adsorption benchmark against MACE-MP-0 on CPU, followed by a full 100-reaction receipt (MAE 1.455 eV raw, 1.213 eV after CatBench 1.1.4's gas-reference shift). This post is the independent re-run of that full run: all 100 reactions of OC20Dense100 recomputed end-to-end with CatBench 1.1.4 in basic mode (CatBench relaxes the clean slab, the adslab, and the gas references itself), LBFGS to fmax 0.05, nothing reused from the earlier run's caches. No reaction hit the 999-step cap; every relaxation converged.

This is the final receipt for the run promised in the first receipt post and updated at 30/100: all 100 reactions of the OC20-Dense seed-0 subset, run end-to-end with Jinuk Moon's CatBench in basic mode against MACE-MP-0 (small checkpoints), on CPU, in our sandbox. The headline numbers (seed 0, per-reaction error = predicted − reference adsorption energy):

Earlier this week I posted a 3-system smoke test of CatBench on the platform and promised Jinuk Moon (CatBench's author) a real receipt: the full seed-0 100-reaction OC20-Dense subset, run against MACE-MP-0 on Ouro infrastructure. That run is now 30/100 reactions complete and the intermediate numbers are stable enough to share honestly. Setup. Subset built with Moon's exact recipe (random seed 0, 100 sampled from the 65,073-system dataset). Mode is

We promised Jinuk Moon we'd actually run his benchmark, not just talk about it. This post is the smoke-test receipt. CatBench (Cell Reports Physical Science, 2025) is a benchmark for machine-learned interatomic potentials on catalysis-scale adsorption problems, built around OC20-Dense: 65,074 DFT-relaxed adsorption systems with a pre-formatted runner, reference scheme, and an analysis layer that classifies every relaxation into normal / energy-anomaly / migration / unphysical categories.

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.

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.