Parameterization of reactive force field: Dynamics of the [Nb 6O19Hx](8-x)- lindqvist polyoxoanion in bulk water

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 6967-6974

  Kaledin, Alexey L ^a   Van Duin, Adri C T ^b   Hill, Craig L ^a   Musaev, Djamaladdin G ^a  

^a EMORY UNIVERSITY   (United States)

^b The Center for Nanotechnology Education and Utilization   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL LEVEL; H-ATOM TRANSFER; MOLECULAR DYNAMICS SIMULATIONS; OXYGEN SITE; PERDEW-BURKE-ERNZERHOF; POLYOXOANIONS; PURE WATER; REACTIVE FORCE FIELD;

PHYSICAL CHEMISTRY; PHYSICS;

MOLECULAR DYNAMICS;

EID: 84882317294     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp312033p     Document Type: Article

References (54)

1. Pope, M. T. Heteropoly and Isopoly Oxometalates; Springer-Verlag, Berlin, 1983.
2. Day, V. W.; Klemperer, W. G. Metal Oxide Chemistry in Solution: The Early Transition Metal Polyoxoanions Science 1985, 228, 533-541
3. Pope, M. T. In Comprehensive Coordination Chemistry; Wilkinson, G.; Gillard, R. D.; McCleverty, J. A., Eds.; Pergamon Press: New York, 1987; Vol. 3, Chapter 38.
4. Pope, M. T.; Müller, A. Polyoxometalate Chemistry: An Old Field with New Dimensions in Several Disciplines Angew. Chem., Int. Ed. Engl. 1991, 30, 34-48
5. Klemperer, W. G.; Wall, C. G. Polyoxoanion Chemistry Moves toward the Future: From Solids and Solutions to Surfaces Chem. Rev. 1998, 98, 297-306
6. Kozhevnikov, I. V. Catalysis by Heteropoly Acids and Multicomponent Polyoxometalates in Liquid-Phase Reactions Chem. Rev. 1998, 98, 171-198
7. Lv, H. J.; Geletii, Y. V.; Zhao, C. C.; Vickers, J. W.; Zhu, G.; Luo, Z.; Song, J.; Lian, T.; Musaev, D. G.; Hill, C. L. Polyoxometalate Water Oxidation Catalysts and the Production of Green Fuel Chem. Soc. Rev. 2012, 41, 7572-7589
8. Hill, C. L. Introduction: Polyoxometalates Multicomponent Molecular Vehicles to probe Fundamental Issues and Practical Problems. Chem. Rev. 1998, 1, 1-2 and references therein.
9. Weinstock, I. A.; Barbuzzi, E. M. G.; Wemple, M. W.; Cowan, J. J.; Reiner, R. S.; Sonnen, D. M.; Heintz, R. A.; Bond, J. S.; Hill, C. L. Equilibrating Metal-Oxide Cluster Ensembles for Oxidation Reactions Using Oxygen in Water Nature 2001, 414, 191-195
10. Neumann, R.; Dahan, M. A Ruthenium-Substituted Polyoxometalate as an Inorganic Dioxygenase for Activation of Molecular Oxygen Nature 1997, 388, 353-355
11. Nishiyama, Y.; Nakagawa, Y.; Mizuno, N. High Turnover Numbers for the Catalytic Selective Epoxidation of Alkenes With 1 Atm of Molecular Oxygen Angew. Chem., Int. Ed. 2001, 40, 3639-3641
12. Kozhevnikov, I. V. Catalysis by Polyoxometalates; Wiley: Chichester, England, 2002.
13. Neumann, R. Polyoxometalate Complexes in Organic Oxidation Chemistry Prog. Inorg. Chem. 1998, 47, 317-370
14. Santoni, M.-P.; Pal, A. K.; Hanan, G. S.; Proust, A.; Hasenknopf, B. Discrete Covalent Organic-Inorganic Hybrids: Terpyridine Functionalized Polyoxometalates Obtained by a Modular Strategy and Their Metal Complexation Inorg. Chem. 2011, 50, 6737-6745
15. 12- Angew. Chem., Int. Ed. 2002, 41, 466-469
16. Long, D.-L.; Tsunashima, R.; Cronin, L. Polyoxometalates: Building Blocks for Functional Nanoscale Systems Angew. Chem. Int. Ed 2010, 49, 1736-1758
17. Long, D.-L.; Burkholder, E.; Cronin, L. Polyoxometalate Clusters, Nanostructures and Materials: From Self Assembly to Designer Materials and Devices Chem. Soc. Rev. 2007, 36, 105-121
18. Ibrahim, M.; Lan, Y. H.; Bassil, B. S.; Xiang, Y. X.; Suchopar, A.; Powell, A. K.; Kortz, U. Hexadecacobalt(II)-Containing Polyoxometalate-Based Single-Molecule Magnet Angew. Chem., Int. Ed. 2011, 50, 4708-4711
19. Kortz, U.; Müller, A. Introduction: a Special Issue Dedicated to Michael T. Pope J. Cluster Sci. 2006, 17, 139-141
20. Umena, Y.; Kawakami, K.; Shen, J.-R.; Kamiya, N. Crystal Structure of Oxygen-Evolving Photosystem II at a Resolution of 1.9 Å Nature 2011, 473, 55-60
21. Geletii, Y. V.; Botar, B.; Kögerler, P.; Hillesheim, D. A.; Musaev, D. G.; Hill, C. L. An All-inorganic, Stable, and Highly Active Tetraruthenium Homogeneous Catalyst for Water Oxidation Angew. Chem., Int. Ed. 2008, 47, 3896-3899
22. Geletii, Y. V.; Huang, Z.; Hou, Y.; Musaev, D. G.; Lian, T.; Hill, C. L. Homogeneous Light-Driven Water Oxidation Catalyzed by a Tetraruthenium Complex with All Inorganic Ligands J. Am. Chem. Soc. 2009, 131, 7522-7523
23. Geletii, Y. V.; Besson, C.; Hou, Y.; Yin, Q.; Musaev, D. G.; Quinonero, D.; Cao, R.; Hardcastle, K. I.; Proust, A.; Kögerler, P.; Hill, C. L. Structural, Physicochemical, and Reactivity Properties of an All-Inorganic, Highly Active Tetraruthenium Homogeneous Catalyst for Water Oxidation J. Am. Chem. Soc. 2009, 131, 17360-17370
24. Kuznetsov, A. E.; Geletii, Y. V.; Hill, C. L.; Morokuma, K.; Musaev, D. G. Dioxygen and Water Activation Processes on Multi-Ru-Substituted Polyoxometalates: Comparison with the "Blue-Dimer" Water Oxidation Catalyst J. Am. Chem. Soc. 2009, 131, 6844-6854
25. Quiñonero, D.; Kaledin, A. L.; Kuznetsov, A. E.; Geletii, Y. V.; Besson, C.; Hill, C. L.; Musaev, D. G. Computational Studies of the Geometry and Electronic Structure of an All-Inorganic and Homogeneous Tetra-Ru- polyoxotungstate Catalyst for Water Oxidation and Its Four Subsequent One-Electron Oxidized Forms J. Phys. Chem. A 2010, 114, 535-542
26. 4], a New All-Inorganic, Soluble Catalyst for the Efficient Visible-Light-Driven Oxidation of Water Chem. Commun. 2010, 46, 2784-2786
27. Yin, Q.; Tan, J. M.; Besson, C.; Geletii, Y. V.; Musaev, D. G.; Kuznetsov, A. E.; Luo, Z.; Hardcastle, K. I.; Hill, C. L. A Fast Soluble Carbon-Free Molecular Water Oxidation Catalyst Based on Abundant Metals Science 2010, 328, 342-345
28. Huang, Z.; Luo, Z.; Geletii, Y. V.; Vickers, J. M.; Yin, Q.; Wu, D.; Hou, Y.; Ding, Y.; Song, J.; Musaev, D. G.; Hill, C. L.; Lian, T. Efficient Light-Driven Carbon-Free Cobalt-Based Molecular Catalyst For Water Oxidation J. Am. Chem. Soc. 2011, 133, 2068-2071
29. 11- Dalton Trans. 2012, 41, 2084-2090
30. 8-: A Totally Inorganic Oxygen-Evolving Catalyst J. Am. Chem. Soc. 2008, 130, 5006-5007
31. Sartorel, A.; Miro, P.; Salvadori, E.; Romain, S.; Carraro, M.; Scorrano, G.; Valentin, M. D.; Llobet, A.; Bo, C.; Bonchio, M. Water Oxidation at a Tetraruthenate Core Stabilized by Polyoxometalate Ligands: Experimental and Computational Evidence To Trace the Competent Intermediates J. Am. Chem. Soc. 2009, 131, 16051-16053
32. 2+ Photosensitizer Inorg. Chem. 2012, 51, 7324-7331
33. Sartorel, A.; Carraro, M.; Toma, F. M.; Prato, M.; Bonchio, M. Shaping the Beating Heart of Artificial Photosynthesis: Oxygenic Metal Oxide Nano-Clusters Energy & Env. Sci. 2012, 5, 5592-5603
34. Car, P.-E.; Guttentag, M.; Baldridge, K. K.; Albertoa, R.; Patzke, G. R. Synthesis and Characterization of Open and Sandwich-Type Polyoxometalates Reveals Visible-Light-Driven Water Oxidation via POM-Photosensitizer Complexes Green Chem. 2012, 14, 1680-1688
35. 10-: Identification of Heterogeneous CoOx as the Dominant Catalyst J. Am. Chem. Soc. 2011, 133, 14872-14875
36. II: Solvothermal Synthesis and X-ray Structural Characterization of two Novel Heterometallic Ni-Nb-Polyoxometalates Inorg. Chim. Acta 2002, 337, 39-47
37. (8-x)-(aq) Inorg. Chem. 2007, 46, 7032-7039
38. Chenoweth, K.; van Duin, A. C. T.; Goddard, W. A. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation J. Phys. Chem. A 2008, 112, 1040-1053
39. van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
40. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
41. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
42. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
43. The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modeling. http://www.vasp.at.
44. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11179
45. 2 Nanotube: a DFT Investigation Comput. Theor. Chem. 2012, 991, 98-101
46. 2 Surfaces J. Phys. Chem. C 2012, 116, 7430-7441
47. 2 Surfaces J. Phys. Chem. C 2011, 115, 24206-24214
48. Cammi, R.; Tomasi, J. Remarks on the Use of the Apparent Surface Charges (ASC) Methods in Solvation Problems: Iterative Versus Matrix-Inversion Procedures and the Renormalization of the Apparent Charges J. Comput. Chem. 1995, 16, 1449-1458
49. Frisch, M. J., Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
50. Janssens, G. O. A.; Baekelandt, B. G.; Toufar, H.; Mortier, W. J.; Schoonheydt, R. A. Comparison of Cluster and Infinite Crystal Calculations on Zeolites with the Electronegativity Equalization Method (EEM) J. Phys. Chem. 1995, 99, 3251-3258
51. Tersoff, J. Empirical Interatomic Potential for Silicon with Improved Elastic Properties Phys. Rev. B 1988, 38, 9902-9905
52. Brenner, D. Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition of Diamond Films Phys. Rev. B 1990, 42, 9458-9471
53. Nosé, S. A Unified Formulation of the Constant-Temperature Molecular-Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
54. Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697