CatalysisNitrogen cycle electrocatalysis

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Nitrogen Species Activation

Adsorption energy, adsorption configuration, bond length change, and charge transfer of N₂, NO₃⁻, NO₂⁻, NO*, N₂H*, and NHx*
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Calculation Purpose

To determine the adsorption and activation capacity of nitrogen species on the catalyst surface, and to analyze the degree of activation of N–N and N–O bonds

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