| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 53386 | Catalysis Today | 2016 | 11 Pages |
•CO and H2 co-adsorption and mutual interaction on Fe surfaces are computed.•CO pre-coverage strongly affects hydrogen adsorption.•H pre-coverage hardly affects CO adsorption.•CO + H2 co-adsorption is possible on Fe(1 1 0) surface.
Spin-polarized density functional theory computations have been performed to investigate nCO + mH2 co-adsorption and mutual interaction on the Fe(1 1 0) and Fe(1 1 1) surfaces. It is found that CO pre-coverage affects hydrogen adsorption strongly, while H pre-coverage hardly affects CO adsorption. It is possible to have CO + H2 co-adsorption on Fe(1 1 0), while very strong preference of CO pre-coverage on Fe(1 1 1) has been found. On Fe(1 1 1), it is also found that each CO molecule blocks on average 2H adsorption sites at all CO pre-coverage. All these findings are consistent with available experimental results. Compared with CO/H2 ratios in gas phase, CO/H2 surface ratios are very different and much more sensitive to temperature than pressure. Our results provide the basis for exploring the mechanisms of iron-catalyzed conversion of synthesis gas.
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