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…
Conformal Sampling-derived MLIPs predicted reaction energies and barriers for CO2 hydrogenation on Cu(100) and Ni(100) with maximum errors of 0.05 eV and 0.03 eV, enabling rapid transfer from copper to nickel.
In some steps the MLIP deviates from reference DFT because it explores different pathways, indicating mechanism divergence despite maintained absolute accuracy.
Evidence
- Peer-reviewedFaraday Discussions2026-09-17
How should this claim be treated?
Truvace Impact Record TRV-2026-1119, v1: “Carbon dioxide hydrogenation on copper and nickel catalysts <i>via</i> a conformal sampling approach.” Truvace, 2026-09-17. /record/TRV-2026-1119 (accessed at citation time). sha256 eb64e1da3165f547…
Calibration history
Every change to this record since certification, in the open. None yet — the reading has held since it entered the record.
Certified into the record
How to verify without trusting this page
Fetch the canonical text of any version from /api/record/TRV-2026-1119 and hash it yourself — for example shasum -a 256 on the saved canonical field. The result must equal content_hash, and each version’s text ends with prev:followed by the prior version’s hash (version 1 chains to 64 zeros). If a single character of any version had been altered since certification, the chain would not reproduce.