Surface binding of organophosphates on silica: Comparing experiment and theory

Journal of Physical Chemistry C

Volumn 117, Issue 6, 2013, Pages 2699-2708

  Taylor, Decarlos E ^a   Runge, Keith ^b   Cory, Marshall G ^c   Burns, Douglas S ^c   Vasey, Joseph L ^c   Hearn, John D ^d   Griffith, Kara ^e   Henley, Michael V ^d  

^a U S ARMY RESEARCH LABORATORY   (United States)

^b BWD Associates LLC   (United States)

^c ENSCO INC   (United States)

^d AIR FORCE RESEARCH LABORATORY   (United States)

^e AIR FORCE RESEARCH LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION SITE; BINDING ENTHALPIES; COMPARING EXPERIMENTS; DIISOPROPYL METHYLPHOSPHONATE; DIMETHYL METHYLPHOSPHONATE; FLUOROPHOSPHATE; FOUR-PROBE; INFRARED SHIFTS; PROBE MOLECULES; QUANTUM-CHEMICAL METHODS; SILANOLS; SILICA SURFACE; SURFACE BINDING;

ESTERS; MOLECULES; PROBES; QUANTUM CHEMISTRY; SILICA;

EXPERIMENTS;

EID: 84873974135     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp306713d     Document Type: Article

References (28)

1. Taylor, D. E.; Runge, K.; Cory, M. G.; Burns, D. S.; Vasey, J. L.; Hearn, J. D.; Henley, M. V. Binding of Small Molecules to a Silica Surface: Comparing Experimental and Theoretical Results J. Phys. Chem. C 2011, 115, 24734-24742
2. 2 J. Phys. Chem. C 2007, 111, 9314-9323
3. Murashov, V. V.; Leszczynski, J. Adsorption of the Phosphate Groups on Silica Hydroxyls: An ab Initio Study J. Phys. Chem. A 1999, 103, 1228-1238
4. Murashov, V. V.; Leszczynski, J. A Comparison of the B3LYP and MP2 Methods in the Calculation of Phosphate Complexes J. Mol. Struct. (Theochem) 2000, 529, 1-14
5. Kolodziejczyk, W.; Majumdar, D.; Roszak, S.; Leszczynski, J. Probing the Role of Pî-O Stretching Mode Enhancement in Nerve-Agent Sensors: Simulation of the Adsorption of Diisopropylfluorophosphate on the Model MgO and CaO Surfaces Chem. Phys. Lett. 2007, 450, 138-143
6. 2 J. Phys. Chem. 1986, 90, 4607-4611
7. Kanan, S. M.; Tripp, C. P. An Infrared Study of Adsorbed Organophosphonates on Silica: A Prefiltering Strategy for the Detection of Nerve Agents on Metal Oxide Sensors Langmuir 2001, 17, 2213-2218
8. Kanan, S. M.; Tripp, C. P. Prefiltering Strategies for Metal Oxide Based Sensors: The Use of Chemical Displacers to Selectively Dislodge Adsorbed Organophosphonates from Silica Surfaces Langmuir 2002, 18, 722-728
9. Wilmsmeyer, A. R.; Uzarski, J.; Barrie, P. J.; Morris, J. R. Interactions and Binding Energies of Dimethyl Methylphosphonate and Dimethyl Chlorophosphate with Amorphous Silica Langmuir 2012, 28, 10962-10967
10. Ward, J. R.; Hovanec, J. W.; Albizo, J. M.; Szafraniec, L. L.; Beaudry, W. T. Decomposition of Phosphonofluoridates on Glass J. Fluorine Chem 1991, 51, 277-282
11. 3 Surfaces, Studied Using Infrared Attenuated Total Reflection Spectroscopy Langmuir 2010, 26, 18144-18154
12. Quenneville, J.; Taylor, R. S.; van Duin, A. C. T. Reactive Molecular Dynamics Studies of DMMP Adsorption and Reactivity on Amorphous Silica Surfaces J. Phys. Chem. C 2010, 114, 18894-18902
13. Van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Force Fields for Silicas and Aluminophosphates Based on Ab Initio Calculatons Phys. Rev. Lett. 1990, 64, 1955-1958
14. Huff, N. T.; Demiralp, E.; Cagin, T.; Goddard, W.A., III Factors Affecting Molecular Dynamics Simulated Vitreous Silica Structures J. Non-Cryst. Solids 1999, 253, 133-142
15. Taylor, D. E.; Bunte, S. W.; Runge, K. A Pseudoatom Approach to Molecular Truncation: Application in ab Initio MBPT Methods J. Phys. Chem. A 2006, 110, 6279-6284
16. Conder, J. R.; Young, C. L. Physicochemical Measurement by Gas Chromatography; John Wiley & Sons: New York, 1979.
17. Thielmann, F. Introduction into the Characterisation of Porous Materials by Inverse Gas Chromatography J. Chromatogr. A 2004, 1037, 115-123
18. Katz, S.; Gray, D. G. The Adsorption of Hydrocarbons on Cellophane. 1. Zero Coverage Limit J. Colloid Interface Sci. 1981, 82, 318-325
19. Zhuravlev, L. T. Concentration of Hydroxyl Groups on the Surface of Amorphous Silicas Langmuir 1987, 3, 316-318
20. Merrick, J. P.; Moran, D.; Radom, L. An Evaluation of Harmonic Vibrational Frequency Scale Factors J. Phys. Chem. A 2007, 111, 11683-11700
21. Stein, S. E. Infrared Spectra. In NIST Chemistry WebBook, NIST Standard Reference Database Number 69, Linstrom, P. J.,; Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, 20899, http://webbook.nist.gov (accessed 2011).
22. http://cccbdb.nist.gov (accessed 2011).
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.;, Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
24. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S. J. General Atomic and Molecular Electronic Structure System J. Comput. Chem. 1993, 14, 1347-1363
25. Gordon, M. S.; Schmidt, M. W. Advances in electronic structure theory: GAMESS a decade later. In Theory and Applications of Computational Chemistry, the first forty years; Dykstra, C. E.; Frenking, G.; Kim, K. S.; Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005.
26. Boys, S. F.; Bernardi, F. Calculation of Small Molecular Interactions by Differences of Separate Total Energies-Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
27. Morrow, B. A.; Gay, I. D. Infrared and NMR characterization of the silica surface. In Adsorption on Silica Surfaces; Papirer, E., Ed.; Marcel Dekker, Inc.: New York, 2000; p 12.
28. Butrow, A. B.; Buchanan, J. H.; Tevault, D. E. Vapor Pressure of Organophosphorus Nerve Agent Simulant Compounds J. Chem. Eng. Data 2009, 54 (6) 1876-1883