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Our outcomes indicate the greatest activity when the adsorption energy of oxygen equals -0.83 eV. In detail, single-atom Pd catalyst exhibits the greatest catalytic task with an electricity barrier of 0.60 eV. First and foremost, this work provides a brand new insight for establishing an extremely accurate and sturdy prediction model for catalytic task.1,2-Aryl migration of α,α-diaryl tertiary azides was achieved by with the