A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1410879
- Grant/Contract Number:
- SC0001004; AC02-05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Applied Catalysis. A, General
- Additional Journal Information:
- Journal Name: Applied Catalysis. A, General Journal Volume: 530 Journal Issue: C; Journal ID: ISSN 0926-860X
- Publisher:
- Elsevier
- Country of Publication:
- Netherlands
- Language:
- English
Citation Formats
Miliordos, Evangelos, Caratzoulas, Stavros, and Vlachos, Dionisios G. A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3. Netherlands: N. p., 2017.
Web. doi:10.1016/j.apcata.2016.11.021.
Miliordos, Evangelos, Caratzoulas, Stavros, & Vlachos, Dionisios G. A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3. Netherlands. https://doi.org/10.1016/j.apcata.2016.11.021
Miliordos, Evangelos, Caratzoulas, Stavros, and Vlachos, Dionisios G. Sun .
"A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3". Netherlands. https://doi.org/10.1016/j.apcata.2016.11.021.
@article{osti_1410879,
title = {A periodic-DFT study of retro-aldol fragmentation of fuctose on MoO3},
author = {Miliordos, Evangelos and Caratzoulas, Stavros and Vlachos, Dionisios G.},
abstractNote = {},
doi = {10.1016/j.apcata.2016.11.021},
journal = {Applied Catalysis. A, General},
number = C,
volume = 530,
place = {Netherlands},
year = {Sun Jan 01 00:00:00 EST 2017},
month = {Sun Jan 01 00:00:00 EST 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.apcata.2016.11.021
https://doi.org/10.1016/j.apcata.2016.11.021
Other availability
Cited by: 6 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
From Lactic Acid to Poly(lactic acid) (PLA): Characterization and Analysis of PLA and Its Precursors
journal, March 2011
- Inkinen, Saara; Hakkarainen, Minna; Albertsson, Ann-Christine
- Biomacromolecules, Vol. 12, Issue 3
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Tandem catalysis for the production of alkyl lactates from ketohexoses at moderate temperatures
journal, September 2015
- Orazov, Marat; Davis, Mark E.
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 38
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Atoms in molecules
journal, January 1985
- Bader, R. F. W.
- Accounts of Chemical Research, Vol. 18, Issue 1
Dehydration, dehydrogenation, and condensation of alcohols on supported oxide catalysts based on cyclic (WO 3 ) 3 and (MoO 3 ) 3 clusters
journal, January 2014
- Rousseau, Roger; Dixon, David A.; Kay, Bruce D.
- Chem. Soc. Rev., Vol. 43, Issue 22
The (010) surface of α-MoO3, a DFT + U study
journal, January 2005
- Coquet, Rudy; Willock, David J.
- Physical Chemistry Chemical Physics, Vol. 7, Issue 22
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
journal, May 2005
- Krack, M.
- Theoretical Chemistry Accounts, Vol. 114, Issue 1-3
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Lactic acid properties, applications and production: A review
journal, March 2013
- Castillo Martinez, Fabio Andres; Balciunas, Eduardo Marcos; Salgado, José Manuel
- Trends in Food Science & Technology, Vol. 30, Issue 1
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Lactic acid: recent advances in products, processes and technologies — a review
journal, January 2006
- Datta, Rathin; Henry, Michael
- Journal of Chemical Technology & Biotechnology, Vol. 81, Issue 7, p. 1119-1129
Properties of oxygen sites at the MoO3(010) surface: density functional theory cluster studies and photoemission experiments
journal, August 2001
- Tokarz-Sobieraj, R.; Hermann, K.; Witko, M.
- Surface Science, Vol. 489, Issue 1-3
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
journal, April 2005
- VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi
- Computer Physics Communications, Vol. 167, Issue 2
Reversible work transition state theory: application to dissociative adsorption of hydrogen
journal, February 1995
- Mills, Gregory; Jónsson, Hannes; Schenter, Gregory K.
- Surface Science, Vol. 324, Issue 2-3
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Improved grid-based algorithm for Bader charge allocation
journal, January 2007
- Sanville, Edward; Kenny, Steven D.; Smith, Roger
- Journal of Computational Chemistry, Vol. 28, Issue 5
A hybrid Gaussian and plane wave density functional scheme
journal, October 1997
- Lippert, Gerald; Hutter, JuRG; Parrinello, Michele
- Molecular Physics, Vol. 92, Issue 3
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
The Influence of Functionals on Density Functional Theory Calculations of the Properties of Reducible Transition Metal Oxide Catalysts
journal, November 2013
- Getsoian, Andrew “Bean”; Bell, Alexis T.
- The Journal of Physical Chemistry C, Vol. 117, Issue 48
Texture and structural refinement using neutron diffraction data from molybdite (MoO 3 ) and calcite (CaCO 3 ) powders and a Ni-rich Ni 50.7 Ti 49.30 alloy
journal, December 2009
- Sitepu, Husin
- Powder Diffraction, Vol. 24, Issue 4
Chemocatalysis of sugars to produce lactic acid derivatives on zeolitic imidazolate frameworks
journal, February 2016
- Murillo, Beatriz; Zornoza, Beatriz; de la Iglesia, Oscar
- Journal of Catalysis, Vol. 334
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
New emerging trends in synthetic biodegradable polymers – Polylactide: A critique
journal, October 2007
- Gupta, A. P.; Kumar, Vimal
- European Polymer Journal, Vol. 43, Issue 10
Accurate and efficient algorithm for Bader charge integration
journal, February 2011
- Yu, Min; Trinkle, Dallas R.
- The Journal of Chemical Physics, Vol. 134, Issue 6