This paper reviews electronic properties of the VO2(0 1 1) surface. In part
icular it discusses the nature of surface V-O bonding. In addition, the ele
ctronic states of the structurally different surface oxygen sites are descr
ibed and correlated with their catalytic properties. The calculations are p
erformed by means of the ab initio DFT method. The vanadium dioxide surface
is modeled using clusters of different sizes. Results of the study confirm
the bonding in vanadium dioxide as a mixture of ionic and covalent charact
er. Further, nucleophilic properties of structurally non-equivalent surface
oxygen sites are found to increase with their coordination number. It is s
hown that in order to describe 5- and 6- fold vanadium centers correctly cl
usters containing two physical layers are required as models. (C) 2001 Else
vier Science B.V. All rights reserved.