Ru₃@Mo₂CO₂ MXene single-cluster catalyst for highly efficient N₂-to-NH₃ conversion.

ABSTRACT: Single-cluster catalysts (SCCs) representing structurally well-defined metal clusters anchored on support tend to exhibit tunable catalytic performance for complex redox reactions in heterogeneous catalysis. Here we report a theoretical study on an SCC of Ru₃@Mo₂CO₂ MXene for N₂-to-NH₃ thermal conversion. Our results show that Ru₃@Mo₂CO₂ can effectively activate N₂ and promotes its conversion to NH₃ through an association mechanism, in which the rate-determining step of NH₂* + H* → NH₃* has a low energy barrier of 1.29 eV. Notably, with the assistance of Mo₂CO₂ support, the positively charged Ru₃ cluster active site can effecti

SUBMITTER: Zhang C 

PROVIDER: S-EPMC11385201 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature