DFT+U Study of Properties\nof MoO<sub>3</sub> and Hydrogen\nAdsorption on MoO<sub>3</sub>(010)
Bibliographic record
Abstract
MoO<sub>3</sub> is an important catalytic material, and\nthere exist\ncontroversial viewpoints about its surface structure, oxygen vacancy,\nand hydrogen adsorption, which are crucial for rationalizing the catalytic\nproperties and reaction mechanism. To clarify these disputes, we adopted\nthe density functional plus U (DFT+U) method to investigate properties\nof MoO<sub>3</sub> bulk and surfaces and examined atomic hydrogen\nadsorption. Analyses reveal that the vibration peak at 820 cm<sup>–1</sup> previously assigned to the vibration of asymmetrical\noxygen is due to the vibration of symmetrical oxygen. On the other\nhand, the previously unassigned weak peaks at 899 and 723 cm<sup>–1</sup> are caused by the asymmetrical oxygen stretching. Single hydrogen\natom adsorbs favorably at asymmetric oxygen, while the terminal oxygen\nbecomes the favorable position for accommodating two hydrogen atoms.\nThe H atoms occupy preferentially asymmetrical oxygen at low coverage,\nwhereas at high coverage they favorably reside on the terminal one.\nOur calculations indicate that different from the previous viewpoint,\nwater binds to the terminal oxygen defective site relatively strongly.\nFurthermore, the controversial viewpoints about the stability ordering\nof oxygen vacancy under oxidation and reduction conditions is discussed\non the basis of the formation energy of oxygen vacancy and water desorption\nenergy on defect sites.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.010 | 0.002 |
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; both teacher heads agree on what is shown here.
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".