TY - JOUR
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.
Copyright:
Copyright 2012 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1016/j.susc.2011.11.021
DO - 10.1016/j.susc.2011.11.021
M3 - Article
AN - SCOPUS:84855463379
SN - 0039-6028
VL - 606
SP - 516
EP - 522
JO - Surface Science
JF - Surface Science
IS - 3-4
ER -