The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation

Journal of Physics Condensed Matter

Volumn 26, Issue 24, 2014, Pages

  Cheng, J ^a   Sprik, M ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

capacitance; density functional theory; electric double layers; oxide water interfaces

Indexed keywords

CAPACITANCE; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRODES; OXIDE MINERALS; PROTONS; SPHERES; TITANIUM DIOXIDE;

CONDUCTION-BAND MINIMUM; ELECTRIC DOUBLE LAYER; ELECTROSTATIC POTENTIALS; MOLECULAR DYNAMICS METHODS; MOLECULAR DYNAMICS SIMULATIONS; OUTER-SPHERE COMPLEXES; OXIDE-WATER INTERFACE; STANDARD HYDROGEN ELECTRODES;

MOLECULAR DYNAMICS;

HYDROGEN; PROTON; TITANIUM; TITANIUM DIOXIDE; WATER;

CHEMICAL STRUCTURE; CHEMISTRY; ELECTRICITY; ELECTRODE; HYDROGEN BOND; MOLECULAR DYNAMICS; PH; QUANTUM THEORY; STATIC ELECTRICITY; SURFACE PROPERTY;

ELECTRICITY; ELECTRODES; HYDROGEN; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE; PROTONS; QUANTUM THEORY; STATIC ELECTRICITY; SURFACE PROPERTIES; TITANIUM; WATER;

EID: 84901459303     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/24/244108     Document Type: Article

References (72)

1. Brown G E et al 1999 Chem. Rev. 99 77-174
2. Stumm W 1992 Chemistry of the Soil-Water Interface (New York: Wiley)
3. Lützenkirchen J, Preocanin T, Kovacevic D, Tomisic V, Lövgren L and Kallay N 2012 Croat. Chem. Acta 85 391-417
4. Van Riemsdijk, W H, Bolt G H, Koopal L K and Blaakmeer J 1986 J. Colloid Interface Sci. 109 219-28 (Pubitemid 16473864)
5. Sverjensky, D A and Sahai N 1996 Geochim. Cosmochim. Acta 60 3773-97 (Pubitemid 126380429)
6. Hiemstra T, Van Riemsdijk W H and Bolt G H 1989 J. Colloid Interface Sci. 133 91-104
7. Sahai N and Sverjensky D A 1997 Geochim. Cosmochim. Acta 61 2801-26
8. Hiemstra T and Riemsdijk W H V 2006 J. Colloid Interface Sci. 301 1-18 (Pubitemid 44109696)
9. Hiemstra T, Venema P and Riemsdijk W H V 1996 J. Colloid Interface Sci. 184 680-92 (Pubitemid 27062004)
10. Bickmore B R, Tadanier C J, Rosso K M, Monn W D and Egget D L 2004 Geochim. Cosmochim. Acta 68 2025-42 (Pubitemid 38473249)
11. Rustad J R, Wasserman E, Felmy A R and Wilke C 1998 J. Colloid Interface Sci. 198 119-29 (Pubitemid 28384324)
12. Rustad J R, Wasserman E and Felmy A R 1999 Surf. Sci. 424 28-35
13. Leung K, Nielsen I M B and Criscenti L J 2009 J. Am. Chem. Soc. 131 18358-65
14. Leung K and Criscenti L J 2012 J. Phys.: Condens. Matter 24 124105
15. Cheng J and Sprik M 2010 J. Chem. Theor. Comput. 6 880-9
16. Sulpizi M, Gaigeot M-P and Sprik M 2012 J. Chem. Theor. Comput. 8 137-47
17. Tazi S, Rotenberg B, Salanne M, Sprik M and Sulpizi M 2012 Geochim. Cosmochim. Acta 94 1-11
18. Liu X, Lu X, Sprik M, Cheng J, Meijer E J and Wang R 2013 Geochim. Cosmochim. Acta 117 180-90
19. Liu X, Cheng J, Sprik M, Lu X and Wang R 2013 Geochim. Cosmochim. Acta 120 487-95
20. Cheng J, Sulpizi M, VandeVondele J and Sprik M 2012 ChemCatChem 4 636-40
21. Cheng J and Sprik M 2012 Phys. Chem. Chem. Phys. 14 11245-67
22. Kowalski P M, Meyer B and Marx D 2009 Phys. Rev. B 79 115410
23. Rossmeisl J, Qu Z-W, Zhu H, Kroes G-J and Nørskov J K 2007 J. Electroanal. Chem. 607 83-9 (Pubitemid 47175942)
24. Li Y-F, Liu Z-P, Liu L and Gao W 2010 J. Am. Chem. Soc. 132 13008-15
25. Zhang Z et al 2004 Langmuir 20 4954-69
26. Predota M, Bandura A V, Cummings P T, Kubicki J D, Wesolowski D J, Chialvo A A and Machesky M L 2004 J. Phys. Chem. B 108 12049
27. Predota M, Zhang Z, Fenter P, Wesolowski D J and Cummings P T 2004 J. Phys. Chem. B 108 12061-72
28. Machesky M L et al 2008 Langmuir 24 12331-9
29. Nakamura H, Ohto T and Nagata Y 2013 J. Chem. Theor. Comput. 9 1193-1201
30. Cheng H and Selloni A 2010 Langmuir 26 11518-25
31. Liu L-M, Zhang C, Thornton G and Michaelides A 2010 Phys. Rev. B 82 161415
32. Sumita M, Hu C and Tateyama Y 2010 J. Phys. Chem. C 114 18529-37
33. De Angelis F, Fantacci S and Gebauer R 2011 J. Phys. Chem. Lett. 2 813-7
34. Wesolowski D J et al 2012 Phys. Rev. B 85 167401
35. Liu L-M, Zhang C, Thornton G and Michaelides A 2012 Phys. Rev. B 85 167402
36. Cheng J and Sprik M 2010 Phys. Rev. B 82 081406
37. Fujishima A, Zhang X and Tryk D A 2008 Surf. Sci. Rep. 63 515-82
38. Ardizzone S and Trasatti S 1996 J. Colloid Interface Sci. 64 173-251 (Pubitemid 126374580)
39. Trasatti S 1999 Interfacial Electrochemistry: Theory, Experiment and Applications ed A Wieckowski (New York: Marcel Dekker)
40. Yates D E and Healy T W 1980 J. Chem. Soc. Faraday Trans. I 76 9-18
41. Bourikas K, Hiemstra T and Van Riemsdijk W H 2001 Langmuir 17 749-56 (Pubitemid 32873096)
42. Kosmulski M 2011 J. Colloid Interface Sci. 353 1-15
43. Gerischer H 1997 The CRC Handbook of Solid State Electrochemistry ed P J Gellings and H J M Bouwmeester (Boca Raton, FL: CRC press)
44. Kallay N, Preocanin T and Ivsic T 2007 J. Colloid Interface Sci. 309 21-7 (Pubitemid 46440950)
45. Zarzycki P, Rosso K, Chatman S, Preocanin T, Kallay N and Piasecki W 2010 Croat. Chem. Acta 83 457-74
46. Chatman S, Zarzycki P and Rosso K 2013 Phys. Chem. Chem. Phys. 15 13911-21
47. Gerischer H 1989 Electrochim. Acta 34 1005-9
48. Matsumoto Y, Yoshikawa T and Sato E 1989 J. Electrochem. Soc. 136 1389-91
49. Kavan l, Grätzel M, Gilbert S E, Klemenz C and Scheel H J 1996 J. Am. Chem. Soc. 118 6716 (Pubitemid 26248168)
50. Lyon L A and Hupp J T 1999 J. Phys. Chem. B 103 4623-8
51. Rossmeisl J, Skúlason E, Björketun M E, Tripkovic V and Nørskov J K 2008 Chem. Phys. Lett. 466 68-71
52. Rossmeisl J, Chan K, Ahmed R, Tripkovic V and Björketun M E 2013 Phys. Chem. Chem. Phys. 15 10321-5
53. Cheng J, Sulpizi M and Sprik M 2009 J. Chem. Phys. 131 154504
54. Costanzo F, Della Valle R G, Sulpizi M and Sprik M 2011 J. Chem. Phys. 134 244508
55. Trasatti S 1986 Pure Appl. Chem. 58 955-66
56. Fawcett W R 2004 Liquids, Solutions, and Interfaces (Oxford: Oxford University Press)
57. Pethica B A 2007 Phys. Chem. Chem. Phys. 9 6253-62
58. Franciosi A and VandeWalle C G 1996 Surf. Sci. Rep. 25 1-140
59. Junquera J, Cohen M H, Rabe and K M 2007 J. Phys.: Condens. Matter 19 213203 (Pubitemid 46774914)
60. The CP2K developers group 2008
61. VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T and Hutter J 2005 Comput. Phys. Commun. 167 103-28 (Pubitemid 40391124)
62. VandeVondele J and Hutter J 2007 J. Chem. Phys. 127 114105 (Pubitemid 47461992)
63. Goedecker S, Teter M and Hutter J 1996 Phys. Rev. B 54 1703
64. Hartwigsen C, Goedecker S and Hutter J 1998 Phys. Rev. B 58 3641
65. White J A, Schwegler E, Galli G and Gygi F 2000 J. Chem. Phys. 113 4668-73
66. Taylor C D, Wasileski S A, Filhol J-S and Neurock M 2006 Phys. Rev. B 73 165402 (Pubitemid 43505108)
67. Sugino O, Hamada I, Otani M, Morikawa Y, Ikeshoji T and Okamoto Y 2007 Surface Sci. 601 5237 (Pubitemid 350046718)
68. Conway B E 1999 Electrochemical Supercapacitors (New York: Plenum)
69. Liu Y, Zhou F and Ozolins V 2012 J. Phys. Chem. C 116 1450-7
70. Ozolins V, Zhou F and Asta M 2013 Acc. Chem. Res. 46 1084-93
71. Wang J, Polleux J, Lim J and Dunn B 2007 J. Phys. Chem. C 111 14925-31 (Pubitemid 350013591)
72. Kang J, Wei S-H, Zhu K and Kim Y-H 2011 J. Phys. Chem. C 115 4909-15