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Coadsorption of CO and H2 on an Iron Surface and Its Implication on the Hydrogen Embrittlement of Iron

We investigated the competitive coadsorption of carbon monoxide and hydrogen gas on an iron surface with a 110 facet using density functional theory. Our study discusses the hydrogen dissociation reaction on a fresh iron surface and a surface with varying carbon monoxide coverage. Additionally, we investigated the carbon monoxide surface adsorption as a function of the carbon monoxide surface coverage. Our results show different trends for the carbon monoxide adsorption and hydrogen dissociation on surfaces with low and high CO coverage. Those opposite trends were related to the charge of the surface iron atoms and the available surface electron density which is necessary to facilitate the carbon monoxide adsorption and catalyze the hydrogen dissociation reaction. The subsurface diffusion of predissociated surface hydrogen atoms has been included in the model. It was found that the atomistic hydrogen diffusion into the material is also related to the carbon monoxide surface coverage. Our theoretical resul...