Published December 2019 | Version v1
Journal article Metadata-only

Theoretical study on the active oxygen species of WO3 (001) surface

Creators

  • 1. College of Chemistry and Biology Engineering, Yichun University, Yichun (China)

Description

The adsorption behaviors of O2 on the perfect and defective WO3 (001) were systematically investigated by a first-principles method combined with the periodic slab model. The calculation results indicate that the oxygen molecule adsorbed on the perfect WO3 (001) surface could not be the active oxygen species for the surface redox reaction. When the adsorbate molecule reacts with the clean surface, it preferentially bonds with the lattice oxygen atom (Ot), in the meanwhile the surface defect state is formed accompanied with the improvement of surface conductivity. According to the adsorption energy, the O2 adsorption tends to occur at the defect site (Wv) for the defective WO3 (001) surface. Both oxygen atoms of the O2 molecule reacts with Wv and a new oxygen species O2- is formed. After O2 adsorbing, the defective surface is re-oxidized and the surface conductivity reduces. (author)

Additional details

Identifiers

DOI
10.3969/j.issn.1000-0364.2019.06.006;

Publishing Information

Journal Title
Journal of Atomic and Molecular Physics
Journal Volume
36
Journal Issue
6
Journal Page Range
p. 921-926
ISSN
1000-0364

INIS

Country of Publication
China
Country of Input or Organization
China
INIS RN
54104825
Subject category
S36: MATERIALS SCIENCE;
Descriptors DEI
ADSORPTION; ATOMS; DEFECTS; MOLECULES; OXYGEN; REDOX REACTIONS; SURFACES; TUNGSTATES; TUNGSTEN OXIDES
Descriptors DEC
CHALCOGENIDES; CHEMICAL REACTIONS; ELEMENTS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; REFRACTORY METAL COMPOUNDS; SORPTION; TRANSITION ELEMENT COMPOUNDS; TUNGSTEN COMPOUNDS

Optional Information

Notes
5 figs., 1 tab., 19 refs.; http://dx.doi.org/10.3969/j.issn.1000-0364.2019.06.006