Molecular Catalysts for the Hydrogen Evolution Reaction: A First-Principles Study
Bibliographic record
Abstract
High Resolution Image Download MS PowerPoint Slide Molecular catalysts can be used in solution to promote the hydrogen evolution reaction (HER) through electrolysis and photocatalysis. We study the HER from first-principles for four different molecular catalysts, each composed of a transition metal atom and two organic ligands: Co(bpy) 2, Co(PyDAT) 2, Ni(PyDAT) 2, and Cu(PyDAT) 2 . By computing the Gibbs free energy from density functional theory (DFT) at every step of the HER, we identify the protonation sites and the most favorable catalytic pathway on the different catalysts. We compare the efficiency of the different catalysts from their energetic span and from their potential-pH diagrams, showing the operating conditions that make the HER spontaneous. We find that both the nickel- and copper-based systems offer a viable alternative for HER molecular catalysts free of precious metals.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".