Site-specific imaging of elemental steps in dehydration of diols on TiO2(110)

ACS Nano

Volumn 7, Issue 11, 2013, Pages 10414-10423

  Acharya, Danda P ^a   Yoon, Yeohoon ^a   Li, Zhenjun ^a   Zhang, Zhenrong ^b   Lin, Xiao ^a   Mu, Rentao ^a   Chen, Long ^a   Kay, Bruce D ^a   Rousseau, Roger ^a   Dohnálek, Zdenek ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b BAYLOR UNIVERSITY   (United States)

Author keywords

adsorbate dynamics; dehydration; diols; scanning tunneling microscopy; titanium dioxide

Indexed keywords

BOND BREAKING PROCESS; DEPROTONATED SPECIES; DIOLS; DISSOCIATION PATHWAYS; DYNAMIC EQUILIBRIA; MOLECULAR GEOMETRIES; STERIC CONSTRAINT; THEORETICAL CALCULATIONS;

CHEMICAL BONDS; DEHYDRATION; ETHYLENE GLYCOL; POLYOLS; SCANNING TUNNELING MICROSCOPY;

TITANIUM DIOXIDE;

ALCOHOL DERIVATIVE; ETHYLENE GLYCOL; GLYCOL; OXYGEN; TITANIUM; TITANIUM DIOXIDE;

ADSORPTION; ARTICLE; BIOMASS; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; DESICCATION; ELECTRON; ELECTRON TRANSPORT; GAS; SCANNING TUNNELING MICROSCOPY; TEMPERATURE;

ADSORPTION; ALCOHOLS; BIOMASS; DESICCATION; ELECTRON TRANSPORT; ELECTRONS; ETHYLENE GLYCOL; GASES; GLYCOLS; MICROSCOPY, SCANNING TUNNELING; MOLECULAR STRUCTURE; OXYGEN; SOFTWARE; TEMPERATURE; TITANIUM;

EID: 84888874484     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/nn404934q     Document Type: Article

References (62)

1. Diebold, U. The Surface Science of Titanium Dioxide Surf. Sci. Rep. 2003, 48, 53-229
2. 2 Photocatalysis Surf. Sci. Rep. 2011, 66, 185-297
3. 2 Surfaces Chem. Rev. 2013, 113, 3887-3948
4. Besson, M.; Gallezot, P.; Pinel, C. Conversion of Biomass into Chemicals over Metal Catalysts Chem. Rev. 2013, 10, 1021/cr4002269
5. Davis, S. E.; Ide, M. S.; Davis, R. J. Selective Oxidation of Alcohols and Aldehydes over Supported Metal Nanoparticles Green Chem. 2013, 15, 17-45
6. ten Dam, J.; Hanefeld, U. Renewable Chemicals: Dehydroxylation of Glycerol and Polyols ChemSusChem 2011, 4, 1017-1034
7. Katryniok, B.; Paul, S.; Dumeignil, F. Recent Developments in the Field of Catalytic Dehydration of Glycerol to Acrolein ACS Catal. 2013, 3, 1819-1834
8. Liu, C. J.; Burghaus, U.; Besenbacher, F.; Wang, Z. L. Preparation and Characterization of Nanomaterials for Sustainable Energy Production ACS Nano 2010, 4, 5517-5526
9. 2 Single Crystal and Powder Surfaces with Organic Adsorbates. Emphasis on Hydrogen Production from Renewables Green Chem. 2012, 14, 260-280
10. Hambourger, M.; Kodis, G.; Vaughn, M. D.; Moore, G. F.; Gust, D.; Moore, A. L.; Moore, T. A. Solar Energy Conversion in a Photoelectrochemical Biofuel Cell Dalton Trans. 2009, 9979-9989
11. 2 with Metal Cocatalysts Exhibiting Strong Surface Plasmon Resonance Effective for Photoinduced Hydrogen Formation under Irradiation of Visible Light ACS Catal. 2012, 3, 79-85
12. Alonso, D. M.; Bond, J. Q.; Dumesic, J. A. Catalytic Conversion of Biomass to Biofuels Green Chem. 2010, 12, 1493-1513
13. 2(110)-(1 × 1): A Direct View at the Atomic Scale Prog. Surf. Sci. 2010, 85, 161-205
14. Corma, A.; Iborra, S.; Velty, A. Chemical Routes for the Transformation of Biomass into Chemicals Chem. Rev. 2007, 107, 2411-2502 (Pubitemid 47033769)
15. Bowker, M.; Madix, R. J. XPS, UPS and Thermal-Desorption Studies of Alcohol Adsorption on Cu(110): 2. Higher Alcohols Surf. Sci. 1982, 116, 549-572
16. Capote, A. J.; Madix, R. J. O-H and C-H Bond Activation in Ethylene-Glycol by Atomic Oxygen on Ag(110)-Heterometallacycle Formation and Selective Dehydrogenation to Glyoxal J. Am. Chem. Soc. 1989, 111, 3570-3577
17. Brown, N. F.; Barteau, M. A. Carbon-Halogen Bond Scission and Rearrangement of Beta-Halohydrins on the Rh(111) Surface J. Phys. Chem. 1994, 98, 12737-12745
18. Queeney, K. T.; Arumainayagam, C. R.; Weldon, M. K.; Friend, C. M.; Blumberg, M. Q. Differential Reactivity and Structure of Mono-and Dialkoxides: The Reactions of Ethylene Glycol on Mo(110) J. Am. Chem. Soc. 1996, 118, 3896-3904 (Pubitemid 26164885)
19. Salciccioli, M.; Yu, W. T.; Barteau, M. A.; Chen, J. G. G.; Vlachos, D. G. Differentiation of O-H and C-H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments J. Am. Chem. Soc. 2011, 133, 7996-8004
20. Jansen, M. M. M.; Nieuwenhuys, B. E.; Niemantsverdriet, H. Chemistry of Ethylene Glycol on a Rh(100) Single-Crystal Surface ChemSusChem 2009, 2, 883-886
21. 2(110) Surface J. Phys. Chem. B 2002, 106, 10680-10692 (Pubitemid 35410264)
22. x(111) Thin Films J. Phys. Chem. C 2011, 115, 13725-13733
23. 2(110) Phys. Chem. Chem. Phys. 2013, 15, 12180-12186
24. 2(110) J. Phys. Chem. Lett. 2012, 3, 3257-3263
25. 2(110) Phys. Rev. Lett. 2006, 96, 066107
26. 2(110) Phys. Rev. Lett. 2009, 102, 096102
27. 2(110) Phys. Rev. Lett. 2011, 107, 136102
28. 2(110) Surf. Sci. 2010, 328, 882-884
29. 2(110) J. Phys. Chem. C 2007, 111, 3021-3027 (Pubitemid 46384313)
30. 2(110) J. Am. Chem. Soc. 2009, 131, 17926-17932
31. 2(110) J. Am. Chem. Soc. 2006, 128, 4198-4199
32. 2(110) Phys. Rev. Lett. 2007, 99, 126105
33. 2(110) J. Am. Chem. Soc. 2008, 130, 9080-9088 (Pubitemid 352000847)
34. 2(110) Phys. Rev. Lett. 2008, 101, 156103
35. 2 Single-Crystal Surfaces Langmuir 1996, 12, 5093-5098 (Pubitemid 126536506)
36. 2(110): The Extent of Molecular versus Dissociative Adsorption Surf. Sci. 1996, 355, 151-166 (Pubitemid 126370017)
37. Woodward, R. B.; Hoffmann, R. The Conservation of Orbital Symmetry Angew. Chem., Int. Ed. 1969, 8, 781-853
38. 2 from Density Functional Theory J. Phys. Chem. C 2009, 113, 346-358
39. Shin, S.; Metiu, H. Nonadiabatic Effects on the Charge-Transfer Rate-Constant-A Numerical Study of a Simple-Model System J. Chem. Phys. 1995, 102, 9285-9295
40. 2(110) Catal. Lett. 2007, 119, 1-4 (Pubitemid 47609396)
41. 2(110): The Influence of Alkyl Substituents on Reactivity and Selectivity J. Phys. Chem. C 2007, 111, 18236-18242
42. Horcas, I.; Fernandez, R.; Gomez-Rodriguez, J. M.; Colchero, J.; Gomez-Herrero, J.; Baro, A. M. WSXM: A Software for Scanning Probe Microscopy and a Tool for Nanotechnology Rev. Sci. Instrum. 2007, 78, 013705
43. 2(110): Low-and High-Temperature Dehydration, Isotope Effects, and Influence of Local Surface Structure J. Phys. Chem. C 2007, 111, 11059-11067 (Pubitemid 47218125)
44. Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited Surf. Sci. Rep. 2002, 46, 5-308
45. 2(110) J. Phys. Chem. C 2011, 115, 22534-22539
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
47. Lippert, G.; Hutter, J.; Parrinello, M. A Hybrid Gaussian and Plane Wave Density Functional Scheme Mol. Phys. 1997, 92, 477-487 (Pubitemid 127487497)
48. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and Accurate Density Functional Calculations Using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128 (Pubitemid 40391124)
49. Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
50. VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105
51. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799 (Pubitemid 44672561)
52. Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.; Humphreys, C. J.; Sutton, A. P. Electron-Energy-Loss Spectra and the Structural Stability of Nickel Oxide: An LSDA+U Study Phys. Rev. B 1998, 57, 1505-1509 (Pubitemid 128476772)
53. 2(110) Surface States by Their Work Function Phys. Chem. Chem. Phys. 2011, 13, 15442-15447
54. 2(110) Phys. Rev. Lett. 2010, 104, 036806
55. Mills, G.; Jonsson, H.; Schenter, G. K. Reversible Work Transition-State Theory-Application to Dissociative Adsorption of Hydrogen Surf. Sci. 1995, 324, 305-337
56. Henkelman, G.; Uberuaga, B. P.; Jonsson, H. A Climbing Image Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths J. Chem. Phys. 2000, 113, 9901-9904 (Pubitemid 32076883)
57. Marcus, R. A.; Sutin, N. Electron Transfers in Chemistry and Biology Biochim. Biophys. Acta 1985, 811, 265-322 (Pubitemid 15246565)
58. 2: A Density Functional Theory Characterization Phys. Rev. B 2007, 75, 195212
59. Chen, H. N.; Ratner, M. A.; Schatz, G. C. Time-Dependent Theory of the Rate of Photo-Induced Electron Transfer J. Phys. Chem. C 2011, 115, 18810-18821
60. Hutter, J. Excited State Nuclear Forces from the Tamm-Dancoff Approximation to Time-Dependent Density Functional Theory within the Plane Wave Basis Set Framework J. Chem. Phys. 2003, 118, 3928-3934
61. Wu, Q.; Van Voorhis, T. Extracting Electron Transfer Coupling Elements from Constrained Density Functional Theory J. Chem. Phys. 2006, 125, 164105
62. Schmidt, J. R.; Shenvi, N.; Tully, J. C. Controlling Spin Contamination Using Constrained Density Functional Theory J. Chem. Phys. 2008, 129, 114110