Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/4170562
- author
- Kim, Sung-Yup ; Kumar, Nitin ; Persson, Petter LU ; Sofo, Jorge ; van Duin, Adri C. T. and Kubicki, James D.
- organization
- publishing date
- 2013
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Langmuir
- volume
- 29
- issue
- 25
- pages
- 7838 - 7846
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000321094100031
- scopus:84879548063
- pmid:23687907
- ISSN
- 0743-7463
- DOI
- 10.1021/la4006983
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- b6599ae2-132e-456a-90a2-c19e5e7e6e71 (old id 4170562)
- date added to LUP
- 2016-04-01 09:57:34
- date last changed
- 2023-11-09 08:40:45
@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 (ACS)}}, series = {{Langmuir}}, title = {{Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems}}, url = {{http://dx.doi.org/10.1021/la4006983}}, doi = {{10.1021/la4006983}}, volume = {{29}}, year = {{2013}}, }