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The realization of a hydrogen-based economy with robust hydrogen evolution reaction catalysts remains a challenge. In this study, we prepared MoO2/Mo2N3 heterostructure nanoclusters co-doped with nitrogen, phosphorus, and erbium for the first time. The introduction of the nitrogen and phosphorus atoms into the transition metal increases the d-electron density and contracts the d-band, which leads to a rearranged electronic structure of the MoO2/Mo2N3 heterojunction. The coupling of the rare earth erbium dopant with the valence band of the heterojunction leads to the redistribution of the electron density in the catalyst and promotes covalent interaction with the adsorbed intermediates, thereby optimizing the Gibbs free energy of intermediate adsorption and improving the catalytic activity for the hydrogen evolution reaction. Not only is an efficient and economical catalyst for electrolytic aquatic hydrogen production provided in this work, but a new synthesis scheme is also proposed for the rational synthesis of homologous core–shell polymetallic nanostructures with broad application prospects.