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Abstract:
Molybdenum (Mo) serves as the key site in the nitrogenase enzyme, catalyzing the conversion of N-2 into NH3 under ambient conditions. However, the strong affinity of Mo sites for N-2 hinders H-2 adsorption due to the competitive nature of N-2 and H-2 on a single site, resulting in an unsatisfactory ammonia synthesis performance. Here, we propose an approach of intervening C-60 layer as a second site for H-2 adsorption on two-dimensional Mo2CTx. The C-60 layer thickness is readily tunable by varying its loading content. An optimal C-60 layer significantly enhances the electronic interaction between the C-60 layer and the Mo2CTx layer, leading to a remarkable decrease in the work function and an increase in the electron density of Mo atoms. Therefore, the separate adsorption of N-2 and H-2 on distinct sites is substantially facilitated. The present work offers insights into the correlation between structure and performance in NH3 synthesis catalysts.
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AICHE JOURNAL
ISSN: 0001-1541
Year: 2025
Issue: 6
Volume: 71
3 . 5 0 0
JCR@2023
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ESI Highly Cited Papers on the List: 0 Unfold All
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30 Days PV: 0