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Yasin, A. S., Liu, B., Wu, N., & Musho, T. (2019). Density functional theory evaluation of cation-doped bismuth molybdenum oxide photocatalysts for nitrogen fixation. Computational Materials Science, 158, 65-75.
Yasin, Alhassan S., et al. "Density functional theory evaluation of cation-doped bismuth molybdenum oxide photocatalysts for nitrogen fixation." Computational Materials Science 158 (2019): 65-75.
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AS Yasin, B Liu, N Wu, T Musho - Computational Materials Science, 2019 - Elsevier

Density functional theory evaluation of cation-doped bismuth molybdenum oxide photocatalysts for nitrogen fixation.

EPSCoR Research Infrastructure Improvement Program AND Program Evaluation

Liu, Musho, Wu

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Excerpt

This study investigates the photocatalytic nitrogen fixation on a cation-doped surface (Bi x M y) 2 MoO 6 where (M= Fe, La, Yb) in both the orthorhombic and monoclinic configurations using a density functional theory (DFT) approach with experimentally validated model inputs. The proceeding discussion focuses on the Heyrovsky-type reactions for both the associative and dissociative reaction pathway related to nitrogen reduction. Key fundamental insight in the reduction mechanism is discussed that relates the material …

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