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a Calculated adsorption free energy of H* (ΔGH*) on Ti, TiH1.97, and TiH1.97 with H vacancy. b Reaction energy barriers of nitrate hydrogenation through different sources of H (including adsorbed H and lattice H). c Reaction free energy of NIRR on Ti (blue curve) and TiH1.97 (pink curve). d Schematic diagram for balancing adsorption strength of key intermediate through the dynamic regulation of lattice H.
