Density functional/all-electron basis set slab model calculations of the adsorption/dissociation mechanisms of water on α-Al2O 3 (0001) surface

Journal of Physical Chemistry C

Volumn 115, Issue 27, 2011, Pages 13399-13411

  Wang, Baoshan ^a   Hou, Hua ^a   Luo, Yunbai ^a   Li, Yan ^b   Zhao, Yuming ^b   Li, Xiaolin ^b  

^a WUHAN UNIVERSITY   (China)

^b ELECTRIC POWER RESEARCH INSTITUTE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBED INTERMEDIATES; BASIS SETS; DENSITY FUNCTIONALS; ENERGETIC REACTIONS; HIGH HUMIDITY; HIGH-VOLTAGE POWER LINE; HYDROGEN ATOMS; HYDROGEN BONDING NETWORK; HYDROXYLATED SURFACES; ICE ACCUMULATION; IN-PLANE; MIGRATION PATH; MULTI-LAYERED; MULTIPLE LAYERS; POLARIZED BASIS SETS; REACTION EXOTHERMICITY; REACTION MECHANISM; SLAB MODEL; SUPER CELL; SURFACE OXYGEN; TRANSITION STATE; UNIT CELLS; WATER ADSORPTION;

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; HYDROGEN; REACTION INTERMEDIATES;

HYDROXYLATION;

EID: 80053904302     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp203579s     Document Type: Article

References (46)

1. Farzaneh, M. Ice accretions on high-voltage conductors and insulators and related phenomena. Philos. Trans.: Math. Phys. Eng. Sci. 2000, 358 (1776), 2971-3005
2. 3(0001). Surf. Sci. 1994, 309 (2), 1161-1165
3. Zhang, L.; Tian, C.; Waychunas, G. A.; Shen, Y. R. Structures and charging of R-alumina(0001)/water interfaces studied by sum-frequency vibrational spectroscopy. J. Am. Chem. Soc. 2008, 130 (24), 7686-7694 (Pubitemid 351842133)
4. 3(0001) surface. J. Phys. Chem. B 1998, 102 (36), 7008-7015 (Pubitemid 128611743)
5. 3(0001) surface. Surf. Sci. 1998, 416 (3), 341-353 (Pubitemid 128410001)
6. 3 single crystal (0001) surface in water. J. Phys. Chem. B 2005, 109 (25), 12474-12479 (Pubitemid 41027926)
7. 3(0001) surface. Nature 2001, 414, 54-57 (Pubitemid 33041619)
8. 3(0001). Surf. Sci. 2000, 288 (5468), 1029-1033
9. 3(0001). Surf. Sci. 2008, 602 (1), 268-275
10. Polly, R.; Schimmelpfennig, B.; Florsheimer, M.; Kruse, K.; Monem, A.; Klenze, R.; Rauhut, G.; Fanghanel, T. Theoretical investigation of the water/corundum(0001) interface. J. Chem. Phys. 2009, 130 (6), 064702
11. 3 substrates. Comput. Mater. Sci. 2007, 39 (3), 587-592 (Pubitemid 46602947)
12. 3 (0001) surface structures. Phys. Rev. Lett. 2000, 84 (16), 3650-3653
13. 3(0001) crystal surface. J. Phys. Chem. B 2000, 104 (42), 9859-9863
14. 3. J. Chem. Phys. 2003, 118 (24), 11179-11188
15. de Leeuw, N. H.; Parker, S. C. Effect of chemisorption and physisorption of water on the surface structure and stability of R-alumina. J. Am. Ceram. Soc. 1999, 82 (11), 3209-3216 (Pubitemid 30519422)
16. 3(0001) surface. Phys. Rev. B 2009, 80 (24), 245403
17. Wittbrodt, J. M.; Hase, W. L.; Schlegel, H. B. Ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) R-aluminum oxide surface. J. Phys. Chem. B 1998, 102 (34), 6539-6548 (Pubitemid 128586684)
18. Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. The chemistry of water on alumina surfaces: reaction dynamics from first principles. Science 1998, 282 (5387), 265-268 (Pubitemid 28487191)
19. 3(0001). J. Phys. Chem. B 2000, 104 (23), 5527-5540
20. 3(0001). J. Phys. Chem. C 2009, 113 (6), 2149-2158
21. Delley, B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 2000, 113 (18), 7756-7764
22. Becke, A. D. A multicenter numerical integration scheme for polyatomic molecules. J. Chem. Phys. 1998, 88 (4), 2547-2553
23. Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvtti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1998, 37 (2), 786-789
24. Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. An investigation of the performance of a hybrid of Hartree-Fock and density functional theory. Int. J. Quantum Chem. 1992, 44 (S26), 319-331
25. Inada, Y.; Orita, H. Efficiency of numerical basis sets for predicting the binding energies of hydrogen bonded complexes: evidence of small basis set superposition error compared to Gaussian basis sets. J. Comput. Chem. 2008, 29 (2), 225-232
26. 12 clusters. Phys. Rev. A 1998, 58 (1), 383-388 (Pubitemid 128601213)
27. Henry, D. J.; Varano, A.; Yarovsky, I. Performance of numerical basis set DFT for aluminum clusters. J. Phys. Chem. A 2008, 112 (40), 9835-9844
28. 3(0001) surface relaxation and termination by measurements of crystal truncation rods. Surf. Rev. Lett. 1998, 5 (1), 321-324 (Pubitemid 128607514)
29. 3{0001}-(1- 1) surface. Surf. Sci. 1997, 388 (1/3), 121-131
30. 3. J. Phys. Chem. B 1997, 101 (4), 603-613 (Pubitemid 127617370)
31. McHale, J. M.; Auroux, A.; Perrotta, A. J.; Navrotsky, A. Surface energies and thermodynamic phase stability in nanocrystalline aluminas. Science 1997, 277, 788-791
32. Johnston, H. S.; Heickle, J. Tunneling corrections for unsymmetrical Eckart potential energy barriers. J. Phys. Chem. 1962, 66 (3), 532-533
33. Stan, C. A.; Tang, S. K. Y.; Bishop, K. J. M.; Whitesides, G. M. Externally applied electric fields up to 1.6-105 V/m do not affect the homogeneous nucleation of ice in supercooled water. J. Phys. Chem. B 2011, 115 (5), 1089-1097
34. Bernal, J. D.; Fowler, R. H. A theory of water and ionic solution, with particular reference to hydrogen and hydroxyl ions. J. Chem. Phys. 1933, 1 (8), 515-548
35. Shimanouchi, T. Tables of molecular vibrational frequencies, consolidated volume I. Natl. Stand. Ref. Data Ser. (U. S., Natl. Bur. Stand.) 1972, NRSDS-NBS 39, 1-160
36. Argyris, D.; Ho, T.; Cole, D. R.; Striolo, A. Molecular dynamics studies of interfacial water at the alumina surface. J. Phys. Chem. C 2011, 115 (5), 2038-2046
37. Perdew, J. P.; Wang, Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45 (23), 13244-13249
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77 (18), 3865-3868 (Pubitemid 126631804)
39. Boese, A. D.; Handy, N. C. A new parametrization of exchangecorrelation generalized gradient approximation functionals. J. Chem. Phys. 2001, 114 (13), 5497-5503 (Pubitemid 32404351)
40. Chai, J. D.; Head-Gordon, M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys. Chem. Chem. Phys. 2008, 10, 6615-6620
41. Santra, B.; Michaelides, A.; Scheffler, M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit. J. Chem. Phys. 2007, 127 (18), 184104-1/8
42. Benedek, N. A.; Snook, I. K.; Towler, M. D.; Needs, R. J. Quantum Monte Carlo calculations of the dissociation energy of the water dimer. J. Chem. Phys. 2006, 125 (10), No. 104302-1/5
43. Morrison, I.; Li, J.-C.; Jenkins, S.; Xantheas, S. S.; Payne, M. C. Ab-initio total energy studies of the static and dynamical properties of ice 1h. J. Phys. Chem. B 1997, 101 (32), 6146-6150 (Pubitemid 127578414)
44. Hammer, S. M.; Panisch, R.; Kobus, M.; Glinnemanna, J.; Schmidt, M. U. Simulation of absorption sites of acetone at ice: (0001) surface, bulk ice and small-angle grain boundaries. CrystEngComm 2009, 11, 1291-1302
45. Hermann, A.; Schwerdtfeger, P. Ground-state properties of crystalline ice from periodic Hartree-Fock calculations and a coupledcluster- based many-body decomposition of the correlation energy. Phys. Rev. Lett. 2008, 101 (18), No. 183005-1/4
46. McQuarrie, D. A.; Simon, J. D. Physical Chemistry, a Molecular Approach; University Science Books: Sausalito, CA, USA, 1997.