Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage

Jianjian Jin; Xiaoyan Ma; C. Y. Kim; D. E. Ellis; M. J. Bedzyk

doi:10.1016/j.susc.2007.07.010

Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage

Jianjian Jin, Xiaoyan Ma, C. Y. Kim, D. E. Ellis^*, M. J. Bedzyk

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0 0 0 1) surfaces and subsequent oxidation under atomic O adsorption are studied by density functional theory. Theoretical results are compared with X-ray surface standing wave and X-ray photoelectron spectroscopic measurements, and interpreted in the light of data on sub-monolayer coverages. Near-surface Fe reduction under V adsorption and accompanying structural relaxation are examined. These effects and subsequent response to oxidation, are found to be highly site specific. A full monolayer of oxygen leads to a V⁵⁺ state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.

Original language	English (US)
Pages (from-to)	4571-4581
Number of pages	11
Journal	Surface Science
Volume	601
Issue number	19
DOIs	https://doi.org/10.1016/j.susc.2007.07.010
State	Published - Oct 1 2007

Keywords

Density Functional Theory
Hematite
Surface oxidation
Vanadium adsorption

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1016/j.susc.2007.07.010

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title = "Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage",

abstract = "The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0 0 0 1) surfaces and subsequent oxidation under atomic O adsorption are studied by density functional theory. Theoretical results are compared with X-ray surface standing wave and X-ray photoelectron spectroscopic measurements, and interpreted in the light of data on sub-monolayer coverages. Near-surface Fe reduction under V adsorption and accompanying structural relaxation are examined. These effects and subsequent response to oxidation, are found to be highly site specific. A full monolayer of oxygen leads to a V5+ state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.",

keywords = "Density Functional Theory, Hematite, Surface oxidation, Vanadium adsorption",

author = "Jianjian Jin and Xiaoyan Ma and Kim, {C. Y.} and Ellis, {D. E.} and Bedzyk, {M. J.}",

note = "Funding Information: The work of J.J. Jin was supported by the MRSEC program of the National Science Foundation (DMR-0076097) through the Materials Research Center of Northwestern University. This research was supported in part by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, Grant No. DE-FG02-03ER15457. Use of the APS at Argonne National Laboratory was supported by the DOE-BES under Contract No. W-31-109-ENG-38. DND-CAT is supported in part by the State of Illinois. This work made use of NU Central Facilities supported by the MRSEC through NSF Contract No. DMR-0520513.",

year = "2007",

month = oct,

day = "1",

doi = "10.1016/j.susc.2007.07.010",

language = "English (US)",

volume = "601",

pages = "4571--4581",

journal = "Surface Science",

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T1 - Adsorption of V on a hematite (0 0 0 1) surface and its oxidation

T2 - Monolayer coverage

AU - Jin, Jianjian

AU - Ma, Xiaoyan

AU - Kim, C. Y.

AU - Ellis, D. E.

AU - Bedzyk, M. J.

N1 - Funding Information: The work of J.J. Jin was supported by the MRSEC program of the National Science Foundation (DMR-0076097) through the Materials Research Center of Northwestern University. This research was supported in part by the Chemical Sciences, Geosciences and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy, Grant No. DE-FG02-03ER15457. Use of the APS at Argonne National Laboratory was supported by the DOE-BES under Contract No. W-31-109-ENG-38. DND-CAT is supported in part by the State of Illinois. This work made use of NU Central Facilities supported by the MRSEC through NSF Contract No. DMR-0520513.

PY - 2007/10/1

Y1 - 2007/10/1

N2 - The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0 0 0 1) surfaces and subsequent oxidation under atomic O adsorption are studied by density functional theory. Theoretical results are compared with X-ray surface standing wave and X-ray photoelectron spectroscopic measurements, and interpreted in the light of data on sub-monolayer coverages. Near-surface Fe reduction under V adsorption and accompanying structural relaxation are examined. These effects and subsequent response to oxidation, are found to be highly site specific. A full monolayer of oxygen leads to a V5+ state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.

AB - The adsorption of a monolayer of V on idealized Fe- and oxygen-terminated hematite (0 0 0 1) surfaces and subsequent oxidation under atomic O adsorption are studied by density functional theory. Theoretical results are compared with X-ray surface standing wave and X-ray photoelectron spectroscopic measurements, and interpreted in the light of data on sub-monolayer coverages. Near-surface Fe reduction under V adsorption and accompanying structural relaxation are examined. These effects and subsequent response to oxidation, are found to be highly site specific. A full monolayer of oxygen leads to a V5+ state and reoxidation of subsurface Fe to the trivalent state, seen in both theory and experiment.

KW - Density Functional Theory

KW - Hematite

KW - Surface oxidation

KW - Vanadium adsorption

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VL - 601

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EP - 4581

JO - Surface Science

JF - Surface Science

SN - 0039-6028

IS - 19

ER -

Adsorption of V on a hematite (0 0 0 1) surface and its oxidation: Monolayer coverage

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