Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces
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چکیده
منابع مشابه
Computational Study of Structure and Reactivity of Oligomeric Vanadia Clusters Supported on Anatase and Rutile TiO2 Surfaces
We use density functional theory to examine structure− activity relationships of small vanadia clusters supported on anatase TiO2(001) and rutile TiO2(110) surfaces. A thermodynamic analysis indicates that the vanadia monomer cluster can be stabilized on the anatase TiO2(001) surface in a catalytically relevant oxygen environment. On the other hand, vanadia clusters tend to aggregate into dimer...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2015
ISSN: 1932-7447,1932-7455
DOI: 10.1021/acs.jpcc.5b02486