Novel Dithiolene Nickel Complex Catalysts for Electrochemical Hydrogen Evolution Reaction for Hydrogen Production in Nonaqueous and Aqueous Solutions
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Bibliographic record
Abstract
Abstract Three molecular catalysts based on mononuclear nickel(II) complexes with square planar geometries, [BzPy] 2 [Ni(mnt) 2 ] ( 1 ), [BzPy] 2 [Ni(i-mnt) 2 ] ( 2 ), and [BzPy] 2 [Ni(tdas) 2 ] ( 3 ) (BzPy = benzyl pyridinium) are synthesized by the reaction of NiCl 2 ∙6H 2 O, [BzPy]Br, and Na 2 (mnt)/Na 2 (i-mnt)/Na 2 (tdas) (mnt = 1,2-dicyanoethylene-1,2-dithiolate for ( 1 ), i-mnt = 2,2-dicyanoethylene-1,1-dithiolate for ( 2 ), and tdas = 1,2,5-thiadiazole-3,4-dithiolate for ( 3 )), respectively. The structures and compositions of these three catalysts are characterized by XRD, elemental analysis, FT-IR, and ESI-MS. The electrochemical properties and the corresponding catalytic activities of these three catalysts are studied by cyclic voltammetry. The controlled-potential electrolysis with gas chromatography analysis confirms the hydrogen production with a turnover frequency (TOF) of 116.89, 165.51, and 189.16 moles of H 2 per mole of catalyst per hour at a potential of − 0.99 V (versus SHE) in acetonitrile solutions containing the catalysts, respectively. In a neutral buffer solution, these three molecular catalysts exhibit a TOF of 411.85, 488.76, and 555.06 mol of H 2 per mole of catalyst per hour at a potential of − 0.49 V (versus SHE), respectively, indicating that Complex 3 constitutes the better active catalyst than Complexes 1 and 2 . For fundamental understanding, a catalytic HER mechanism is also proposed. Graphical abstract
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Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it