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Spin-polarized density functional theory has been used to characterize hydrogen adsorption on the Fe 3 C(100), Fe 3 C(001) and Fe 3 C(010) surfaces. It is found that hydrogen adsorbs dissociatively on the three surfaces. On the Fe 3 C(100) surface, the most stable surface species is CH at 1/3 or 2/3 monolayer, and CH 4 at 1 monolayer; in contrast on the Fe ...
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