Ab Initio Adsorption Thermodynamics of H<sub>2</sub>S and H<sub>2</sub>on Ni(111): The Importance of Thermal Corrections and Multiple Reaction Equilibria
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Bibliographic record
Abstract
The presence of trace amounts of H 2 S in H 2 -rich fuel poisons Ni-based solid oxide fuel cell anodes, adversely affecting the electrochemical performance. This study uses density functional theory (DFT) to describe the competitive adsorption thermodynamics of H 2 S and H 2 on Ni(111). Unlike previous DFT-based studies on the H 2 S−H 2 −Ni system, a vibrational analysis of the adsorbates is performed to calculate the thermal corrections to the enthalpy and entropy of the surface species. Parallel adsorption reactions of H 2 on Ni explicitly accounting for coverage effects of the S and H adatoms on the Ni(111) surface are included in the analysis. The resulting equilibrium equations for the multiple adsorption/desorption reactions are then solved to calculate the S and H coverage over a wide range of T, P H 2 S, and P H 2 .This study illustrates the errors introduced in the predicted S coverage if H 2 adsorption in parallel with H 2 S adsorption is neglected or if the thermal corrections to the enthalpy and entropy of reaction are not handled properly.
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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 | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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