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In this paper, the reaction process of N 2 convert to NH 3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation.… Click to show full abstract
In this paper, the reaction process of N 2 convert to NH 3 catalyzed by Ag (111) surface was obtained through the construction of Ag (111) surface and computational simulation. The charge transfer in the reaction process and the change of N≡N bond length are described. Since the N 2 reduction reaction (NRR) usually occurs under alkaline solution conditions, we calculated and described the coexistence of OH* and N 2 . At the same time, the co-adsorption structure of OH* and N 2 at different adsorption sites was studied. Graphical abstract
Keywords:
nitrogen ammonia;
surface ambient;
surface;
electrolysis nitrogen;
ambient electrolysis;
111 surface
Journal Title: Journal of Molecular Modeling
Year Published: 2021
Link to full text (if available)
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Journal Title: Journal of Molecular Modeling
Year Published: 2021
Link to full text (if available)
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recommendations!