Diversity at the water-metal interface: Metal, water thickness, and confinement effects

ACS Central Science

Volumn 2, Issue 2, 2016, Pages 109-116

  Bellarosa, Luca ^a   García Muelas, Rodrigo ^a   Revilla López, Guillem ^a   López, Núria ^a  

^a BARCELONA INSTITUTE OF SCIENCE AND TECHNOLOGY   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

DISTRIBUTION FUNCTIONS; METALS; MOLECULAR DYNAMICS; SCANNING TUNNELING MICROSCOPY;

CONFINEMENT EFFECTS; ELECTRIC DOUBLE LAYER; ELECTROCATALYTIC PROPERTIES; ELECTROCHEMICAL PROCESS; FIRST PRINCIPLES MOLECULAR DYNAMICS; RADIAL DISTRIBUTION FUNCTIONS; STRUCTURAL AND DYNAMIC PROPERTIES; STRUCTURE AND PROPERTIES;

PHASE INTERFACES;

EID: 84993949547     PISSN: 23747943     EISSN: 23747951     Source Type: Journal    
DOI: 10.1021/acscentsci.5b00349     Document Type: Article

References (51)

1. Carrasco, J.; Hodgson, A.; Michaelides, A. A molecular perspective of water at metal interfaces. Nat. Mater. 2012, 11, 667-674.
2. Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the computational design of solid catalysts. Nat. Chem. 2009, 1, 37-46.
3. Zope, B. N.; Hibbitts, D. D.; Neurock, M.; Davis, R. J. Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis. Science 2010, 330, 74-78.
4. Tatarkhanov, M.; Ogletree, D. F.; Rose, F.; Mitsui, T.; Fomin, E.; Maier, S.; Rose, M.; Cerdá, J. I.; Salmeron, M. Metal- and hydrogen- bonding competition during water adsorption on Pd(111) and Ru(0001). J. Am. Chem. Soc. 2009, 131, 18425-18434.
5. Soper, A. K.; Ricci, M. A. Structures of high-density and low- density water. Phys. Rev. Lett. 2000, 84, 2881.
6. Palmer, J. C.; Martelli, F.; Liu, Y.; Car, R.; Panagiotopoulos, A. Z.; Debenedetti, P. G. Metastable liquid-liquid transition in a molecular model of water. Nature 2014, 510, 385-388.
7. Soper, A. K. The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa. Chem. Phys. 2000, 258, 121-137.
8. Nilsson, A.; Pettersson, L. G. M. The structural origin of anomalous properties of liquid water. Nat. Commun. 2015, 6, 8998.
9. Chandler, D. Illusions of phase coexistance. arXiv:1407.6854.
10. Johari, G. P.; Teixeira, J. Thermodynamic analysis of the two- liquid model for anomalies of water, HDL-LDL fluctuations, and liquid-liquid transition. J. Phys. Chem. B 2015, 119, 14210-14220.
11. 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, 515.
12. Nilsson, A.; Pettersson, L. G. M. Perspective on the structure of liquid water. Chem. Phys. 2011, 389, 1-34.
13. Huang, C.; Wikfeldt, K. T.; Tokushima, T.; Nordlund, D.; Harada, Y.; Bergmann, U.; Niebuhr, M.; Weiss, T. M.; Horikawa, Y.; Leetmaa, M.; Ljungberg, M. P.; Takahashi, O.; Lenz, A.; Ojamäe, L.; Lyubartsev, A. P.; Shin, S.; Pettersson, L. G. M.; Nilsson, A. The inhomogeneous structure of water at ambient conditions. Proc. Natl. Acad. Sci. U. S. A. 2009, 106, 15214-15218.
14. Venkatesh, C. G.; Rice, S. A.; Narten, A. H. Amorphous Solid Water: An X-ray Diffraction Study. Science 1974, 186, 927-928.
15. Sellberg, J. A.; Huang, C.; McQueen, T. A.; Loh, N. D.; Laksmono, H.; Schlesinger, D.; Sierra, R. G.; Nordlund, D.; Hampton, C. Y.; Starodub, D.; DePonte, D. P.; Beye, M.; Chen, C.; Martin, A. V.; Barty, A.; Wikfeldt, K. T.; Weiss, T. M.; Caronna, C.; Feldkamp, J.; Skinner, L. B.; Seibert, M. M.; Messerschmidt, M.; Williams, G. J.; Boutet, S.; Pettersson, L. G. M.; Bogan, M. J.; Nilsson, A. Ultrafast X- ray probing of water structure below the homogeneous ice nucleation temperature. Nature 2014, 510, 381-384.
16. Smallenburg, F.; Filion, L.; Sciortino, F. Erasing no-man's land by thermodynamically stabilizing the liquid-liquid transition in tetrahedral particles. Nat. Phys. 2014, 10, 653-657.
17. Wikfeldt, K. T.; Nilsson, A.; Pettersson, L. G. M. Spatially inhomogeneous bimodal inherent structure of simulated liquid water. Phys. Chem. Chem. Phys. 2011, 13, 19918-19924.
18. Haq, S.; Hodgson, A. Multilayer Growth and Wetting of Ru(0001). J. Phys. Chem. C 2007, 111, 5946-5953.
19. Schnur, S.; Groß, A. Properties of metal-water interfaces studied from first principles. New J. Phys. 2009, 11, 125003.
20. Feibelman, P. J. Partial Dissociation of Water on Ru(0001). Science 2002, 295, 99-102.
21. Møgelhøj, A.; Kelkkanen, A. K.; Wikfeldt, K. T.; Schiøtz, J.; Mortensen, J. J.; Pettersson, L. G. M.; Lundqvist, B. I.; Jacobsen, K. W.; Nilsson, A.; Nørskov, J. K. Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like. J. Phys. Chem. B 2011, 115, 14149-14160.
22. Pedroza, L. S.; Poissier, A.; Fernández-Serra, M.-V. Local order of liquid water at metallic electrode surfaces. J. Chem. Phys. 2015, 142, 034706.
23. Velasco-Velez, J. J.; Wu, C. H.; Pascal, T. A.; Wan, L. F.; Guo, J.; Prendergast, D.; Salmeron, M. Interfacial water. The structure of interfacial water on gold electrodes studied by x-ray absorption spectroscopy. Science 2014, 346, 831-814.
24. Limmer, D. T.; Willard, A. P.; Madden, P.; Chandler, D. Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic. Proc. Natl. Acad. Sci. U. S. A. 2013, 110, 4200-4205.
25. Willard, A. P.; Limmer, D. T.; Madden, P. A.; Chandler, D. Characterizing heterogeneous dynamics at hydrated electrode surfaces. J. Chem. Phys. 2013, 138, 184702.
26. Cao, Z. M.; Kumar, R.; Peng, Y.; Voth, G. A. Hydrated proton structure and diffusion at platinum surfaces. J. Phys. Chem. C 2015, 119, 14675-14682.
27. Limmer, D. T.; Willard, A. P.; Madden, P. A.; Chandler, D. Water exchange at hydrated platinum electrode is rare and collective. J. Phys. Chem. C 2015, 119, 24016-24024.
28. Limmer, D. T.; Chandler, D. The putative liquid-liquid transtion is a liquid-solid transition in atomistic models of water I. J. Chem. Phys. 2011, 135, 134503.
29. Limmer, D. T.; Chandler, D. The putative liquid-liquid transtion is a liquid-solid transition in atomistic models of water II. J. Chem. Phys. 2013, 138, 214504.
30. Watkins, M.; Pan, D.; Wang, E. G.; Michaelides, A.; VandeVondele, J.; Slater, B. Large variation of vacancy formation energies in the surface of crystalline ice. Nat. Mater. 2011, 10, 794-798.
31. ISIS Disordered Materials Database. http://www.isis.stfc.ac.uk/ groups/disordered.
32. Chau, P. L.; Hardwick, A. J. A new order parameter for tetrahedral configurations. Mol. Phys. 1998, 93, 511-518.
33. Major, R. C.; Houston, J. E.; McGrath, M. J.; Siepmann, J. I.; Zhu, X. Y. Viscous Water Meniscus under Nanoconfinement. Phys. Rev. Lett. 2006, 96, 177803.
34. Raviv, U.; Laurat, P.; Klein, J. Fluidity of water confined to subnanometre films. Nature 2001, 413, 51-54.
35. Ortiz-Young, D.; Chiu, H.-C.; Kim, S.; Voïtchovsky, K.; Riedo, E. The interplay between apparent viscosity and wettability in nanoconfined water. Nat. Commun. 2013, 4, 2482.
36. Doyle, A. D.; Montoya, J. H.; Vojvodic, A. Improving Oxygen Electrochemistry through Nanoscopic Confinement. ChemCatChem 2015, 7, 738-742.
37. Zimbitas, G.; Haq, S.; Hodgson, A. The structure and crystallization of thin water films on Pt(111). J. Chem. Phys. 2005, 123, 174701.
38. Nie, S.; Feibelman, P. J.; Bartelt, N. C.; Thürmer, K. Pentagons and Heptagons in the First Water Layer on Pt(111). Phys. Rev. Lett. 2010, 105, 026102.
39. Revilla-López, G.; López, N. A unified study for water adsorption on metals: meaningful models from structural motifs. Phys. Chem. Chem. Phys. 2014, 16, 18933-18940.
40. Lespes, N.; Filhol, J.-S. Using the electrochemical dimension to build water/Ru(0001) phase diagram. Surf. Sci. 2015, 631, 8-16.
41. Kim, Y.; Moon, E.-S.; Shin, S.; Kang, H. Acidic Water Monolayer on Ruthenium(0001). Angew. Chem., Int. Ed. 2012, 51, 12806-128090.
42. Howe, R.; Whitworth, R. W. A determination of the crystal structure of ice XI. J. Chem. Phys. 1989, 90, 4450.
43. Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 1996, 6, 15-50.
44. Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B: Condens. Matter Mater. Phys. 1993, 47, 558.
45. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17953.
46. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 1996, 77, 3865.
47. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys. 2010, 132, 154104.
48. Almora-Barrios, N.; Carchini, G.; Błoński, P.; López, N. Costless Derivation of Dispersion Coefficients for Metal Surfaces. J. Chem. Theory Comput. 2014, 10, 5002-5009.
49. Nosé, S. A unified formulation of the constant temperature molecular-dynamics methods. J. Chem. Phys. 1984, 81, 511-519.
50. Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A: At., Mol., Opt. Phys. 1985, 31, 1695-1697.
51. Kaya, S.; Schlesinger, D.; Yamamoto, S.; Newberg, J. T.; Bluhm, H.; Ogasawara, H.; Kendelewicz, T.; Brown, G. E., Jr; Pettersson, L. G. M.; Nilsson, A. Highly compressed two-dimensional form of water at ambient conditions. Sci. Rep. 2013, 3, 1074.