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Hybrid DFT calculations demonstrate that Ni, Se 4+  and Se 2−  mono-doped and Ni/Se 4+  co-doped TiO 2  are potential photocatalysts for water splitting and hydrogen production.

rsc advances

Origin of the enhanced photocatalytic activity of (Ni, Se, and B) mono- and co-doped anatase TiO<sub>2</sub> materials under visible light: a hybrid DFT study

Origin of the enhanced photocatalytic activity of (Ni, Se, and B) mono- and co-doped anatase TiO2 materials under visible light: a hybrid DFT study

Origin of the enhanced photocatalytic activity of (Ni, Se, and B) mono- and co-doped anatase TiO₂ materials under visible light: a hybrid DFT study