Coke-Tolerant Ni/BaCe<sub>1–<i>x</i></sub>Y<sub><i>x</i></sub>O<sub>3−δ</sub> Anodes for Solid Oxide Fuel Cells: DFT+U Study
Bibliographic record
Abstract
Carbon removal from the anode triple-phase boundary (TPB) of solid oxide fuel cells (SOFCs) by adsorbed water molecules has been studied by density functional theory (DFT). We evaluated the energy pathways of water adsorption with subsequent oxidation of interfacial carbon for the case of Ni/BaCe1–xYxO3−δ and conventional Ni/YSZ anodes. It has been found that oxidation of interfacial carbon, which occurs via a reaction with hydroxyls, released by adsorbed water molecules, is significantly more favorable on Ni/BaCe1–xYxO3−δ anodes as compared to Ni/YSZ. We argue that favorable carbon oxidation is governed by the ability of the oxide to adsorb and partially split water molecules. We also analyzed the underlying reasons for favorable water adsorption on the oxide surface and found that more favorable water adsorption occurs on the surfaces of the oxides with the lower value for the electronic work function and higher Fermi basicity. To generalize the latter principle, we studied water adsorption on CaO and SrO oxides, which have the same crystal structure as BaO, and found that the more favorable water adsorption takes place on a surface of BaO, which also has the lowest electronic work function. In line with previously published works, our findings indicate that a Ni/oxide anode, where the oxide surface has BaO termination, has a high resistance toward blocking of the TPB with carbon atoms in a water-containing atmosphere.
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How this classification was reachedexpand
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 | 0.002 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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 teacher head, 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".