Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

Byoungseon Jeon; Changhyun Ko; Adri C.T. Van Duin; Shriram Ramanathan

doi:10.1016/j.susc.2011.11.021

Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

Byoungseon Jeon, Changhyun Ko, Adri C.T. Van Duin, Shriram Ramanathan

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

16 Scopus citations

Abstract

Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO ₂), sesquioxide (V ₂O ₃), pentoxide (V ₂O ₅), and hexavanadium tridecaoxide (V ₆O ₁₃) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. We then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available.

Original language	English (US)
Pages (from-to)	516-522
Number of pages	7
Journal	Surface Science
Volume	606
Issue number	3-4
DOIs	https://doi.org/10.1016/j.susc.2011.11.021
State	Published - Feb 2012
Externally published	Yes

All Science Journal Classification (ASJC) codes

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

Keywords

Compositional stability
Reactive molecular dynamics
ReaxFF
Vanadium oxide

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10.1016/j.susc.2011.11.021

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title = "Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations",

abstract = "Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO 2), sesquioxide (V 2O 3), pentoxide (V 2O 5), and hexavanadium tridecaoxide (V 6O 13) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. We then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available.",

keywords = "Compositional stability, Reactive molecular dynamics, ReaxFF, Vanadium oxide",

author = "Byoungseon Jeon and Changhyun Ko and {Van Duin}, {Adri C.T.} and Shriram Ramanathan",

note = "Funding Information: This work has been supported by the Office of Naval Research with contract no. N00014-10-1-0346 . The computational facilities have been provided by Center for Nanoscale Systems (CNS) — National Nanotechnology Infrastructure Network (NNIN) and Research Computing of SEAS (School of Engineering and Applied Sciences) IT at Harvard University.",

year = "2012",

month = feb,

doi = "10.1016/j.susc.2011.11.021",

language = "English (US)",

volume = "606",

pages = "516--522",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

number = "3-4",

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T1 - Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

AU - Jeon, Byoungseon

AU - Ko, Changhyun

AU - Van Duin, Adri C.T.

AU - Ramanathan, Shriram

N1 - Funding Information: This work has been supported by the Office of Naval Research with contract no. N00014-10-1-0346 . The computational facilities have been provided by Center for Nanoscale Systems (CNS) — National Nanotechnology Infrastructure Network (NNIN) and Research Computing of SEAS (School of Engineering and Applied Sciences) IT at Harvard University.

PY - 2012/2

Y1 - 2012/2

N2 - Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO 2), sesquioxide (V 2O 3), pentoxide (V 2O 5), and hexavanadium tridecaoxide (V 6O 13) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. We then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available.

AB - Compositional stability of various vanadium oxides and oxide growth on vanadium surfaces have been studied using reactive molecular dynamics simulation methods. Vanadium dioxide (VO 2), sesquioxide (V 2O 3), pentoxide (V 2O 5), and hexavanadium tridecaoxide (V 6O 13) are studied in bulk crystalline and thin film structures, investigating charge distribution and pair distribution functions of particle interactions. The stability is estimated to be pentoxide, hexavanadium tridecaoxide, sesquioxide, and dioxide respectively in decreasing order in thin film structures. We then analyze oxide growth kinetics on vanadium (100) and (110) surfaces. The oxidation rate, stoichiometry, charge distribution, and the effect of surface orientation on kinetic phenomena are noted. In the early stages of surface oxidation of our simulation configurations, sesquioxide is found to be the dominant component. The modeling and simulation results are compared with experiments where available.

KW - Compositional stability

KW - Reactive molecular dynamics

KW - ReaxFF

KW - Vanadium oxide

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DO - 10.1016/j.susc.2011.11.021

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JO - Surface Science

JF - Surface Science

IS - 3-4

ER -

Chemical stability and surface stoichiometry of vanadium oxide phases studied by reactive molecular dynamics simulations

Abstract

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