Different Atomic Terminations Affect the Photocatalytic Nitrogen Fixation of Bismuth Oxybromide: A First Principles Study.
Chem Asian J
; 13(7): 799-808, 2018 Apr 04.
Article
en En
| MEDLINE
| ID: mdl-29342324
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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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Chem Asian J
Año:
2018
Tipo del documento:
Article
País de afiliación:
China