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Doping to induce suitable impurity levels is an effective strategy to achievehighly efficient photocatalytic overall water splitting (POWS). However, topredict the position of impurity levels, it is not enough to only depend on theprojected density of states of the substituted atom in the traditional method.Herein, taking in phosphorus-doped g-C3N5 as a sample, we find that theimpurity atom can change electrostatic potential gradient and polarity, thensignificantly affect the spatial electron density around the substituted atom,which further adjusts the impurity level position. Based on the redox potentialrequirement of POWS, we not only obtain suitable impurity levels, but alsoexpand the visible light absorption range. Simultaneously, the strengthenedpolarity induced by doping further improve the redox ability of photogeneratedcarriers. Moreover, the enhanced surface dipoles obviously promote theadsorption and subsequent splitting of water molecules. Our study provides amore comprehensive view to realize accurate regulation of impurity levels indoping engineering and gives reasonable strategies for designing an excellentcatalyst of POWS.

Rationally Correcting Impurity Levels Positions Based on Electrostatic Potential Strategy for Photocatalytic Overall Water Splitting