Adsorption of atmospheric gases on cementite 010 surfaces.

David Muñoz Ramo & Stephen Jenkins
We study the adsorption of a series of small molecules on the nonstoichiometric {010} surface of cementite (θ-Fe3C) by means of first-principles calculations. We find that CO, N2, H2O, and CH4 prefer to adsorb over iron atoms in an atop configuration. O2, CO2, and the OH radical prefer a configuration bridging two iron atoms and CH2O adsorbs in a configuration bridging a surface iron atom and a surface carbon atom. Adsorption energies are small for...

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