Electronic–Oxygen Synergy at Ca-Fe Dual-Metal Interfaces for Selective Syngas Regulation in Biomass Chemical Looping Gasification
Bibliographic record
Abstract
This study reveals the efficient catalytic role of Ca-Fe-based oxygen carriers (Ca2Fe2O5) in biomass chemical looping gasification. With oxygen carrier introduction, the CO yield doubled (0.13 Nm3/kg→0.26 Nm3/kg), with 76.10% selectivity. Steam co-feeding further increased the H2 yield from 0.19 Nm3/kg to 0.72 Nm3/kg, significantly elevating the H2/CO ratio to 2.62. Combined with density functional theory (DFT), the micro-mechanism of reduced oxygen carrier surfaces activating CO2/H2O was elucidated. CO2 (adsorption charge −0.952 |e|) and H2O (adsorption charge −0.612 |e|) chemically adsorb at the CaO(111)/Fe(110) interface, where Fe atoms (charges 0.433 |e|, 0.927 |e|) act as electron donors to drive efficient molecule activation. CO2 undergoes single-step splitting (CO2→CO* + O*), with the desorption energy barrier (Ea = 1.09 eV, 105.17 kJ/mol) determining the reaction rate. H2O splits via two-step cleavage (H2O→HO* + H*→2H* + O*), which is rate-limited by the first step (Ea = 0.42 eV, 40.52 kJ/mol). Simultaneously, the reduced oxygen carrier achieves oxidative regeneration through surface O* lattice incorporation. This work atomically reveals the “electron transfer–oxygen transport” synergy at the Ca-Fe bimetallic interface, establishing a theoretical framework for the directional regulation of the syngas composition and the design of high-performance oxygen carriers.
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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 | 0.000 |
| 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 | 0.000 |
| 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 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".