One can see that the major contribution of CPM on thermodynamic results is the adsorption behaviors, i.e., enhanced N 2 adsorption and weakened NH 3 desorption, which implies a favorable trend to proceed with eNRR. , Such positive influences are mainly observed on 4d and 5d dopants of Groups 6–8.
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Screening Electrocatalysts at the Level of Kinetic Barriers under Realistic Potential and Solvation.
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