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 (DTi) and carbon defected (DC) Ti2C materials. We found the defected Ti2C exhibits stronger metallic property than pure Ti2C 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 (CH4, NH3, CO and NO) on pure, DTi and DC Ti2C surfaces. Simulations show that CO and NO molecules are chemically adsorbed on all Ti2C surface with similar adsorption sites. However, CH4 and NH3 molecules would be dissociated on Ti2C 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 Ti2C materials.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.002 | 0.001 |
| Insufficient payload (model declined to judge) | 0.003 | 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 source (direct Gemma or distilled Codex), 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".