Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms

Research output: Contribution to journalJournal article – Annual report year: 2017Researchpeer-review

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Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms. / Kristoffersen, Henrik Høgh; Neilson, Hunter L.; Buratto, Steven K. ; Metiu, Horia.

In: The Journal of Physical Chemistry Part C, Vol. 121, No. 15, 2017, p. 8444-8451.

Research output: Contribution to journalJournal article – Annual report year: 2017Researchpeer-review

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@article{03cf7c4b9e7b4900bcc44e743d1ecc92,
title = "Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms",
abstract = "A catalyst consisting of vanadium oxide submonolayers supported on rutile titanium dioxide is used for a variety of reactions. One important question is the difference between the activity of monomeric clusters (having one vanadium atom) and polymeric clusters (having more than one vanadium atom). In the case of oxidative dehydrogenation of alkanes and methanol, the reaction produces water, oxygen vacancies, and hydrogen atoms bound to the surface. For this article we use density functional theory to examine how the presence of these species on the surface affects a V2O5 cluster, which we assume to be a representative of a polymeric species. We find that often the presence of other species on the surface can change the composition of the cluster or break it up into two monomeric clusters.",
author = "Kristoffersen, {Henrik H{\o}gh} and Neilson, {Hunter L.} and Buratto, {Steven K.} and Horia Metiu",
year = "2017",
doi = "10.1021/acs.jpcc.7b00745",
language = "English",
volume = "121",
pages = "8444--8451",
journal = "The Journal of Physical Chemistry Part C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "15",

}

RIS

TY - JOUR

T1 - Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms

AU - Kristoffersen, Henrik Høgh

AU - Neilson, Hunter L.

AU - Buratto, Steven K.

AU - Metiu, Horia

PY - 2017

Y1 - 2017

N2 - A catalyst consisting of vanadium oxide submonolayers supported on rutile titanium dioxide is used for a variety of reactions. One important question is the difference between the activity of monomeric clusters (having one vanadium atom) and polymeric clusters (having more than one vanadium atom). In the case of oxidative dehydrogenation of alkanes and methanol, the reaction produces water, oxygen vacancies, and hydrogen atoms bound to the surface. For this article we use density functional theory to examine how the presence of these species on the surface affects a V2O5 cluster, which we assume to be a representative of a polymeric species. We find that often the presence of other species on the surface can change the composition of the cluster or break it up into two monomeric clusters.

AB - A catalyst consisting of vanadium oxide submonolayers supported on rutile titanium dioxide is used for a variety of reactions. One important question is the difference between the activity of monomeric clusters (having one vanadium atom) and polymeric clusters (having more than one vanadium atom). In the case of oxidative dehydrogenation of alkanes and methanol, the reaction produces water, oxygen vacancies, and hydrogen atoms bound to the surface. For this article we use density functional theory to examine how the presence of these species on the surface affects a V2O5 cluster, which we assume to be a representative of a polymeric species. We find that often the presence of other species on the surface can change the composition of the cluster or break it up into two monomeric clusters.

U2 - 10.1021/acs.jpcc.7b00745

DO - 10.1021/acs.jpcc.7b00745

M3 - Journal article

VL - 121

SP - 8444

EP - 8451

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 15

ER -