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

Yasin, Alhassan S.; Liu, Botong; Wu, Nianqiang; Musho, Terence

doi:10.1016/j.commatsci.2018.08.039

Cited by 11 publications

(10 citation statements)

References 26 publications

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“…Electrochemical nitrogen reduction (NRR) is the most promising method to achieve clean and sustainable NH 3 , as well as the process consumes low energy. Currently, the main challenge is to achieve high catalytic performance and high selectivity of the catalyst [143,144]. Since Mo is a very important component in biological nitrogenase, therefore it has become a research hotspot of NRR electrocatalysts.…”

Section: Nitrogen Reduction Reactionmentioning

confidence: 99%

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

et al. 2020

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Molybdenum-based electrocatalysts have been widely applied in electrochemical energy conversion reactions. The essential roles of defects, including doping, vacancies, grain boundaries, and dislocations in improving various electrocatalytic performances have been reported. This review describes the latest development of defect engineering in molybdenum-based materials for hydrogen evolution, oxygen reduction, oxygen evolution, and nitrogen reduction reactions. The types of defects, preparation methods, characterization techniques, and applications of molybdenum-based defect materials are elucidated. Finally, challenges and future research directions for these types of materials are also discussed.

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Section: Nitrogen Reduction Reactionmentioning

confidence: 99%

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

et al. 2020

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Section: Photocatalytic Applicationsmentioning

confidence: 99%

“…Moreover, to accelerate the activation of inert N 2 molecules on Bi 2 MoO 6 surface, researchers have systematically investigated the impact of cation doping on the nitrogen fixation over Bi 2 MoO 6 , through the combination of DFT calculations and characterizations. [ 183 ] Figure 13f reveals the construction of (Bi 0.75 Fe 0.25 ) 2 MoO 6 with optimized composition, in which the introduced Fe would decrease MoO binding and promote Mo and the N/H species on the surface affinity. As a consequence, the (Bi 0.75 Fe 0.25 ) 2 MoO 6 with active Mo sites demonstrated effective affinity between nitrogen and hydrogen, following the associative or biological nitrogen fixation route.…”

Section: Photocatalytic Applicationsmentioning

confidence: 99%

Insights into the Surface/Interface Modifications of Bi₂MoO₆: Feasible Strategies and Photocatalytic Applications

Yang

Wang

et al. 2020

Solar RRL

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Bi2MoO6, an eye‐catching member of the Aurivillius family, has recently drawn extensive interest in visible‐light‐driven photocatalytic environmental remediation and energy conversion by right of its salient features such as fascinating layered structure, appropriate band potentials, nontoxicity, and excellent thermal and chemical inertness. Enormous endeavors have been devoted to breaking out of its inherent flaws to further improve its unsatisfactory photocatalytic activity. Herein, a general overview is given to summarize the recent advances in the surface/interface modification strategies for fabricating highly active Bi2MoO6‐based nanostructures. The means and mechanisms of surface and interface modifications are concluded and discussed in some detail, including morphology regulation, facet control, defect engineering, metal deposition, and semiconductor combination. Moreover, representative photocatalytic applications of Bi2MoO6‐based nanostructures are also dialectically introduced and categorized into two main types: environmental contaminant removal and renewable energy development. Herein, the current research status of Bi2MoO6‐based photocatalysts is highlighted, informing a broad range of researchers abreast of these significant fields, as well as casting a glance at the challenges and potential of this material.

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“…However, because of its inert triple bonds, N 2 can't be utilized directly by many organisms [5] . Consequently, dinitrogen‐fixation (N 2 ‐fixation), [6,7] which occurs by the nitrogenase mechanism, becomes one of the most crucial conversions in biochemistry. Moreover, N 2 ‐fixation can occur readily, further reducing energy consumption [8] .…”

Section: Introductionmentioning

confidence: 99%

The Activation and Reduction of N₂ by Single/Double‐Atom Electrocatalysts: A First‐Principle Study

et al. 2021

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Developing low‐cost and highly efficient electrocatalysts for nitrogen reduction reaction (NRR) is one of the most attractive challenges. In this work, we systematically investigated the catalytic properties of the single atom catalysts (SAC) and the double atom catalysts (DAC) for NRR via First‐Principle calculations. The SAC and DAC were formed by single and double transition metal (TM) atoms anchored on N‐doped graphene monolayers (TMxN3x‐graphene, x=1, 2; TM=Mo, Fe, Co, Ni and Cu). It is shown that both the SAC and the DAC have exhibited high catalytic properties for NRR. Moreover, when N2 is absorbed by its side‐on sites, SAC even performs better than DAC. And in five kinds of TM atoms, Fe‐complexes exhibit significantly improved catalytic properties. Especially, Fe1N3‐graphene has the best catalytic activity for NRR with the lowest free energy change of 0.04 eV in the rate determining step (RDS). This work not only proposes the differences of SAC and DAC but also provides a new kind of single atom catalysts (SAC) for NNR.

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

Cited by 11 publications

References 26 publications

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

Insights into the Surface/Interface Modifications of Bi₂MoO₆: Feasible Strategies and Photocatalytic Applications

The Activation and Reduction of N₂ by Single/Double‐Atom Electrocatalysts: A First‐Principle Study

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

Cited by 11 publications

References 26 publications

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

Defect Engineering of Molybdenum-Based Materials for Electrocatalysis

Insights into the Surface/Interface Modifications of Bi2MoO6: Feasible Strategies and Photocatalytic Applications

The Activation and Reduction of N2 by Single/Double‐Atom Electrocatalysts: A First‐Principle Study

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Product

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About

Insights into the Surface/Interface Modifications of Bi₂MoO₆: Feasible Strategies and Photocatalytic Applications

The Activation and Reduction of N₂ by Single/Double‐Atom Electrocatalysts: A First‐Principle Study