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Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems

Kim, Sung-Yup; Kumar, Nitin; Persson, Petter LU ; Sofo, Jorge; van Duin, Adri C. T. and Kubicki, James D. (2013) In Langmuir 29(25). p.7838-7846
Abstract
A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to a quantum mechanical (QM) training set containing structures and energies related to bond dissociation energies, angle and dihedral distortions, and reactions between water and titanium dioxide, as well as experimental crystal structures, heats of formation, and bulk modulus data. Model configurations for the training set were based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces). ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. ReaxFF also describes the relative energetics for rutile, brookite,... (More)
A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to a quantum mechanical (QM) training set containing structures and energies related to bond dissociation energies, angle and dihedral distortions, and reactions between water and titanium dioxide, as well as experimental crystal structures, heats of formation, and bulk modulus data. Model configurations for the training set were based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces). ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. ReaxFF also describes the relative energetics for rutile, brookite, and anatase. The results of ReaxFF match reasonably well with those of QM for water binding energies, surface energies, and H2O dissociation energy barriers. description, we have compared its performance against DFT/MD simulations for 1 and 3 monolayers of water interacting with a rutile (110) surface. We found agreement within a 10% error between the DFT/MD and ReaxFF water dissociation levels for both coverages. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Langmuir
volume
29
issue
25
pages
7838 - 7846
publisher
The American Chemical Society
external identifiers
  • wos:000321094100031
  • scopus:84879548063
ISSN
0743-7463
DOI
10.1021/la4006983
language
English
LU publication?
yes
id
b6599ae2-132e-456a-90a2-c19e5e7e6e71 (old id 4170562)
date added to LUP
2013-11-28 11:24:25
date last changed
2018-10-31 07:07:27
@article{b6599ae2-132e-456a-90a2-c19e5e7e6e71,
  abstract     = {A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to a quantum mechanical (QM) training set containing structures and energies related to bond dissociation energies, angle and dihedral distortions, and reactions between water and titanium dioxide, as well as experimental crystal structures, heats of formation, and bulk modulus data. Model configurations for the training set were based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces). ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. ReaxFF also describes the relative energetics for rutile, brookite, and anatase. The results of ReaxFF match reasonably well with those of QM for water binding energies, surface energies, and H2O dissociation energy barriers. description, we have compared its performance against DFT/MD simulations for 1 and 3 monolayers of water interacting with a rutile (110) surface. We found agreement within a 10% error between the DFT/MD and ReaxFF water dissociation levels for both coverages.},
  author       = {Kim, Sung-Yup and Kumar, Nitin and Persson, Petter and Sofo, Jorge and van Duin, Adri C. T. and Kubicki, James D.},
  issn         = {0743-7463},
  language     = {eng},
  number       = {25},
  pages        = {7838--7846},
  publisher    = {The American Chemical Society},
  series       = {Langmuir},
  title        = {Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems},
  url          = {http://dx.doi.org/10.1021/la4006983},
  volume       = {29},
  year         = {2013},
}