  BiVO3F is a promising material used in solar energy conversion systems. Here,
we first report the calculated structural, electronic, and surface reaction
properties using PBE and hybrid density functionals. We found it is a direct
band gap semiconductor, and the calculated band gap is consistent with
experimental value only using the hybrid density functional with a fraction of
Hartree Fock (HF) exchange {\alpha}=0.1. The (001) surface is the most stable
surface among all the low index (001), (010), and (100) surfaces. There are V
and Bi sites exposed on (001) surface which can serves as activity sites. That
is quite different from BiVO4 where only Bi sties can be taken as surface
reaction sites. The OER intermediates OH* and OOH* prefer to form a bridge
structure on both V and Bi sites. This makes the first proton removal step is
very easy, but the O-O bond is difficult to form which leads the overpotential
of OER is very high. Our work plays a guide principle to design the high
efficiency photocatalysis and photoanodes based on BiVO3F.
