aceCarbon dioxide hydrogenation on copper and nickel catalysts <i>via</i> a conformal sampling approach
We present a computational workflow, the Conformal Sampling of Catalytic Processes (CSCP) approach, and its application to the case of heterogeneous hydrogenation/reduction of carbon dioxide (CO 2 ) on copper and nickel catalysts. CO 2 activation is of critical importance for a sustainable global future and one of the major reactions for which sustainable routes must be found urgently. We use the fcc(100) facet of Cu as a worked-out case, and exhaustively derive at the DFT level its reaction mechanisms. We then…
In computer benchmarks, AI models of CO2 hydrogenation had maximum errors of 0.05 eV on copper and 0.03 eV on nickel, and the copper work was carried over to nickel rapidly.
In some steps the MLIP deviates from reference DFT because it explores different pathways, indicating mechanism divergence despite maintained absolute accuracy.
Sources
- Peer-reviewedFaraday Discussions2026-09-17
What do you make of this one?
Truvace Impact Record TRV-2026-1119, v2: “Carbon dioxide hydrogenation on copper and nickel catalysts <i>via</i> a conformal sampling approach.” Truvace, 2026-11-04. /record/TRV-2026-1119 (accessed on the day you copy it). sha256 897417096144f8e3…
Change history
Every change made to this record since it was first published, and why.
Editorial pass: sharper headline; gain/problem restated as concrete outcomes.
Certified into the record
How to check it yourself, without trusting this page
Download any version from /api/record/TRV-2026-1119 and hash its canonical field yourself, for example with shasum -a 256. You should get its content_hash. Each version’s text also ends with prev:and the hash of the version before it (version 1 points to 64 zeros). If anyone had changed a single character of any version after it was saved, those hashes wouldn’t line up.