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The effects of native defects and exposed facets on the thermodynamic stability and photocatalytic characteristics of Ta 3 N 5  for water splitting are studied by applying accurate quantum computations on the basis of density functional theory (DFT) with the range-separated hybrid functional (HSE06).

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Designing an active Ta3N5 photocatalyst for H2 and O2 evolution reactions by specific exposed facet engineering: a first-principles study