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A Facile Synthetic Method to Obtain Bismuth Oxyiodide Microspheres Highly Functional for the Photocatalytic Processes of Water Depuration
Published on: March 29, 2019
Different Atomic Terminations Affect the Photocatalytic Nitrogen Fixation of Bismuth Oxybromide: A First Principles
Hongxian Liu1, Zhenxing Fang2, Yongfei Su1
1Department of Chemistry, Research Institute of Photocatalysis, State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, Fujian, 350108, China.
Abstract:
We have systematically investigated the electronic structures and activation capacities of BiOBr {001} facets with different atomic terminations by means of DFT methods. Our calculations reveal that oxygen vacancies (OVs) give a significant boost in band edges of the O-terminated BiOBr {001} facets, and excess electrons induced by OVs could exceed the reduction potentials of high-energy N2 intermediates. Interestingly, the Bi-terminated BiOBr {001} facets may be good candidates for photocatalytic nitrogen fixation due to the stronger activation ability of N2 molecules comparing with O-terminated BiOBr {001} facets with OVs. Moreover, the Bi-terminated BiOBr {001} facets may tend to yield NH3 instead of N2 H4 .
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