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The thermal reaction of diatomic gold boride cation AuB +  with methane has been studied by using state-of-the-art mass spectrometry in conjunction with density functional theory calculations. The AuB +  ion can activate a methane molecule to produce exclusively the free hydrogen atom, an important intermediate in hydrocarbon transformation. This result is different from the reactivity of AuC +  and CuB +  counterparts with methane in previous studies. The AuC +  cation mainly transforms methane into ethylene. The CuB +  reaction system principally generates the free hydrogen atoms, but it also gives rise a portion of ethylene-like product H 2 B−CH 2 . The B atom of AuB +  is the active site to activate methane. The strong relativistic effect on gold plays an important role for the product selectivity. The mechanistic insights obtained from this study provide guidance for rational design of active sites with high product selectivity toward methane activation.

Selective Generation of Free Hydrogen Atoms in the Reaction of Methane with Diatomic Gold Boride Cations