NDLI: Electronic Structure of Unsaturated V$_{2}$O$_{5}$(001) and (100) Surfaces: Ab Initio Density Functional Theory Studies

Content Provider	Springer Nature Link
Author	Hejduk, P. Witko, M. Hermann, K.
Copyright Year	2009
Abstract	Vanadium oxides based materials are well known to play an active role as catalysts in many chemical processes of technological importance like for example hydrocarbon oxidation reactions or selective catalytic reduction of NO$_{ x }$ in the presence of ammonia. Usually the (010) surface is pointed out as the most important, however one has to underline that other low-indices surfaces are by far less studied. In the present study the electronic structure of V$_{2}$O$_{5}$(001) and (100) surfaces are determined by ab initio DFT methods using gradient-corrected RPBE exchange-correlation functional. As models of surface sections different embedded V$_{14}$O$_{45}$H$_{20}$, V$_{14}$O$_{44}$H$_{18}$, and V$_{21}$O$_{65}$H$_{25}$ clusters are considered for the (001) surface and V$_{12}$O$_{40}$H$_{20}$, V$_{14}$O$_{46}$H$_{22}$, V$_{16}$O$_{52}$H$_{24}$ for the (100) surface. Detailed analyses of the electronic structure of each cluster are performed using charge density distributions, Mayer bond orders, electrostatic potential maps, character of frontier orbitals, and density of states (total as well as partial, atom projected). Results of the calculations show that overall negative charge of the surface oxygen sites scales with their coordination independent of the surface orientation. Terminal oxygen O(1) is charged the least negatively while doubly coordinated atoms –O(2) and O$^{e}$(2) have charge twice as large. This indicates that bridging (for (001) and (100) netplanes) and edging (only for (001) netplane) oxygen sites are more nucleophilic than terminal vanadyl sites, which becomes important in view of the reactivity of the different sites for surface chemical reactions. Vanadium atoms present at these surfaces are positively charged (electrophilic) and may play a role of electron acceptors. The unsaturated surfaces show a strong tendency to surface relaxation that manifest by large relaxation energies.
Starting Page	1105
Ending Page	1115
Page Count	11
File Format	PDF
ISSN	10225528
Journal	Topics in Catalysis
Volume Number	52
Issue Number	8
e-ISSN	15729028
Language	English
Publisher	Springer US
Publisher Date	2009-05-21
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	V$_{2}$O$_{5}$ Electronic structure Unsaturated surfaces DFT Characterization and Evaluation of Materials Industrial Chemistry/Chemical Engineering Pharmacy Physical Chemistry Catalysis
Content Type	Text
Resource Type	Article
Subject	Chemistry Catalysis

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