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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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