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Noble-metal-alternative Ni-Si catalysts more active than Pd in the hydrogen storage reaction were developed using a unique procedure, i.e., surface dealloying with hydrofluoric acid treatment. The combination of the structural analysis and the DFT calculation revealed a specific active site structure, a Ni cluster embedded in a SiO 2 matrix, and its unprecedented role in the molecular conversion.

Highly active and noble-metal-alternative hydrogenation catalysts prepared by dealloying Ni–Si intermetallic compounds