Identifying of Pure and Defected Ti<sub>2</sub>C Materials Using Gas Probe Molecules: First Principles Calculations
Bibliographic record
Abstract
Abstract Employing first principles calculations, we systematically investigated the geometrical and electronic structures of pure, titanium defected (D Ti ) and carbon defected (D C ) Ti 2 C materials. We found the defected Ti 2 C exhibits stronger metallic property than pure Ti 2 C due to the enhanced density of Ti‐ d orbital state near the Fermi level. We then studied the adsorption as well as the infrared spectrum (IR) response of the four kinds of gas molecules (CH 4 , NH 3 , CO and NO) on pure, D Ti and D C Ti 2 C surfaces. Simulations show that CO and NO molecules are chemically adsorbed on all Ti 2 C surface with similar adsorption sites. However, CH 4 and NH 3 molecules would be dissociated on Ti 2 C surface. Negative values of crystal orbital Hamilton population as well as the PDOS calculations show that the red shift in IR spectra of CO and NO molecules originates from the decreasing bonding strength of probe molecules. The present work provides rich insight for the adsorption and identification for different Ti 2 C materials.
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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 | 0.001 | 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 | 0.001 | 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) | 0.002 | 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 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".