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This study investigates the photocatalytic nitrogen fixation on acation-doped surface (Bi$_{x}$M$_{y}$)$_2$MoO$_6$ where (M = Fe, La, Yb) inboth the orthorhombic and monoclinic configurations using a density functionaltheory (DFT) approach with experimentally validated model inputs. Theproceeding discussion focuses on the Heyrovsky-type reactions for both theassociative and dissociative reaction pathway related to nitrogen reduction.Key fundamental insight in the reduction mechanism is discussed that relatesthe material properties of the substitutional ions to the nitrogen and hydrogenaffinities. Physical insight is gathered through interpretation of boundelectronic states at the surface. Compositional phases of higher Fe and Ybconcentrations resulted in decreased Mo-O binding and increased affinitybetween Mo and the N and H species on the surface. The modulation of the Mo-Obinding is induced by strain as Yb and Fe are implemented, this, in turn,shifts energy levels and modulates the band gap energy by approximately 0.2 eV.This modification of Mo-O bond as substitution occurs is a result of theorbital hybridization of M-O (M = Fe, Yb) that causes a strong orbitalinteraction that shifts states. The optimal composition was predicted to be anorthorhombic configuration of (Bi$_{0.75}$Fe$_{0.25}$)$_2$MoO$_6$ with apredicted maximum thermodynamic energy barrier of 1.4 eV. This compositiondemonstrates effective nitrogen and hydrogen affinity that follows theassociative or biological nitrogen fixation pathway.

Density Functional Theory Evaluation of Cation-doped Bismuth Molybdenum Oxide Photocatalysts for Nitrogen Fixation