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Defective Ru1@Mo2COx single-atom catalyst for efficient thermal catalysis for ammonia synthesis
Ya Ren, Cong Zhang, Haiyan Wang, Jin-Xia Liang*, Chun Zhu*, Han-Shi Hu, Jun Li
https://doi.org/10.1016/j.cjsc.2025.100649
ABSTRACT
The reduction of N2 to NH3 is an important reaction for the industrial production of ammonia gas. Here, we theoretically studied the thermal synthesis of ammonia catalyzed by Ru1@Mo2COx single-atom catalyst, where Ru atoms are anchored on the oxygen vacancy of the defective Mo2COx. The results show that Ru1@Mo2COx exhibits excellent stability. Moreover, Ru1@Mo2COx can effectively adsorb and activate N2, owing to up to −0.87 |e| charge transfer from Ru1@Mo2COx to N2. The optimal pathway of N2-to-NH3 conversion is association pathway I, of which the rate-determining step is *NH2→*NH3 with of barrier energy of 1.26 eV. Especially, the Mo2COx center functions as an electron reservoir, donating electrons to the NxHy species, while the Ru single atom serves as a charge transfer pathway, thereby enhancing the reaction activity. This finding provides a theoretical foundation for the rational design of MXene-based single-atom catalysts for thermal catalytic NH3 synthesis.
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