The catalytic synthesis of NH3 from N2 and H2O over FeO was studied by using density functional theory (DFT). This study provides new insights into the reaction pathway and mechanism. The results show that FeO can decrease the reaction energy barriers and promote the catalytic synthesis of NH3. In this study, N2 and H2O molecules firstly dissociate on the surface of FeO. Then, H atom migrates from O-H bond to H-N bond. As a result, NH3 is generated and O atom is left on the surface of FeO. Furthermore, the migration of H atom is important, which affects the disassociation of O atom (HO-Fe-O or O-Fe-O) from H2O on the surface of FeO, which is closely related to the overall catalysis performance.

Density functional theory study on catalytic synthesis of NH3 from N2 and H2O over FeO

255th National Meeting (2018)

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