کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
53386 | 46966 | 2016 | 11 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces Co-adsorption and mutual interaction of nCO + mH2 on the Fe(1 1 0) and Fe(1 1 1) surfaces](/preview/png/53386.png)
• 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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Journal: Catalysis Today - Volume 261, 1 March 2016, Pages 82–92