Ab initio molecular dynamics study of dissociation of water under an electric field

Physical Review Letters

Volumn 108, Issue 20, 2012, Pages

  Saitta, A Marco ^a   Saija, Franz ^b   Giaquinta, Paolo V ^c  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

^b CNR   (Italy)

^c UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB-INITIO MOLECULAR DYNAMICS; EXPERIMENTAL VALUES; FIELD INTENSITY; HYDROGEN ECONOMY; INTENSE FIELD; IONIC CURRENT; IONIC FLOWS; LIQUID WATER; MICROSCOPIC LEVELS; MICROSCOPIC STUDY; SCIENCE AND ENGINEERING;

ELECTRIC FIELDS; HYDROGEN; MOLECULAR ORIENTATION; MOLECULES;

MOLECULAR DYNAMICS;

EID: 84861536803     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.108.207801     Document Type: Article

References (32)

1. A. Ben-Naim, Molecular Theory of Water and Aqueous Solutions-Part 1: Understanding Water (World Scientific, Singapore, 2009).
2. 2 O: A Biography of Water (Phoenix, London, 2004), 5th ed.
3. P. Ball, Chem. Rev. 108, 74 (2008). CHREAY 0009-2665 10.1021/cr068037a (Pubitemid 351187472)
4. M. Gerstein and M. Levitt, Sci. Am. 279, No. 5, 100 (1998). SCAMAC 0036-8733 10.1038/scientificamerican1198-100
5. IUPAC. Compendium of Chemical Terminology, edited by A.D. McNaught and A. Wilkinson (Blackwell Scientific Publications, Oxford, 1997), 2nd ed.
6. W.C. Natzle and C.B. Moore, J. Phys. Chem. JPCHAX 0022-3654 89, 2605 (1985). 10.1021/j100258a035
7. M. Eigen and L. De Maeyer, Z. Electrochem. JPCHAX 0022-3654 59, 986 (1955) [http://onlinelibrary.wiley.com/doi/10.1002/bbpc.19550591020/abstract].
8. K. Kaila and B.R. Ransom, in p H and Brain Function, edited by, K. Kaila, and, B.R. Ransom, (Wiley, New York, 1998).
9. J. O'M. Bockris and A.K.N. Reddy, in Modern Electrochemistry (Kluwer Academic, New York, 2000).
10. E.I. Zoulias and N. Lymberopoulos, in Hydrogen-Based Autonomous Power Systems (Springer, London, 2008).
11. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). PRLTAO 0031-9007 10.1103/PhysRevLett.55.2471
12. C. Dellago, P.G. Bolhuis, and P.L. Geissler, Adv. Chem. Phys. 123, 1 (2002). ADCPAA 0065-2385 10.1002/0471231509.ch1
13. P.L. Geissler, C. Dellago, D. Chandler, J. Hutter, and M. Parrinello, Science 291, 2121 (2001). SCIEAS 0036-8075 10.1126/science.1056991 (Pubitemid 32224437)
14. C.J.T. de Grotthuss, Ann. Chim. (Paris) ANCPAC 0151-9107 LVIII, 54 (1806).
15. A. Hassanali, M.K. Prakash, H. Heshet, and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. PNASA6 0027-8424 108, 20410 (2011). 10.1073/pnas.1112486108
16. B. Reischl, J. Kofinger, and C. Dellago, Mol. Phys. 107, 495 (2009). MOPHAM 0026-8976 10.1080/00268970902865493
17. J.L. Aragones, L.G. MacDowell, J.I. Siepmann, and C. Vega, Phys. Rev. Lett. 107, 155702 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.155702
18. S. Wei, C. Zhong, and H. Su-Yi, Mol. Simul. 31, 555 (2005). MOSIEA 0892-7022 10.1080/0892702500138483 (Pubitemid 41119923)
19. I.M. Svishchev and P.G. Kusalik, J. Am. Chem. Soc. 118, 649 (1996). JACSAT 0002-7863 10.1021/ja951624l
20. P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
21. P. Umari and A. Pasquarello, Phys. Rev. Lett. 89, 157602 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.89.157602
22. Y.C. Choi, C. Pak, and K.S. Kim, J. Chem. Phys. 124, 094308 (2006). JCPSA6 0021-9606 10.1063/1.2173259 (Pubitemid 43348720)
23. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.108.207801 for technical details on our ab initio calculations and several tests on the validity of our approach.
24. A.M. Saitta and F. Datchi, Phys. Rev. E PLEEE8 1063-651X 67, 020201(R) (2003). 10.1103/PhysRevE.67.020201
25. E. Schwegler, G. Galli, F. Gygi, and R.Q. Hood, Phys. Rev. Lett. 87, 265501 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.87.265501
26. C.J. Rothfuss, V.K. Medvedev, and E.M. Stuve, J. Electroanal. Chem. 554-555, 133 (2003). JECHES 1572-6657 10.1016/S0022-0728(03)00131-1
27. E.M. Stuve, Chem. Phys. Lett. 519-520, 1 (2012). CHPLBC 0009-2614 10.1016/j.cplett.2011.09.040
28. S.T. Roberts, P.B. Petersen, K. Ramasesha, A. Tokmakoff, I.S. Ufimtsev, and T.J. Martinez, Proc. Natl. Acad. Sci. U.S.A. 106, 15154 (2009). PNASA6 0027-8424 10.1073/pnas.0901571106
29. S.D. Hamann and M. Linton, Trans. Faraday Soc. 62, 2234 (1966). TFSOA4 0014-7672 10.1039/tf9666202234
30. R. Chau, A.C. Mitchell, R.W. Minich, and W.J. Nellis, J. Chem. Phys. JCPSA6 0021-9606 114, 1361 (2001). 10.1063/1.1332079 (Pubitemid 32137022)
31. R. Chau, S. Hamel, and W.J. Nellis, Nature Commun. 2041-1723 2, 203 (2011). 10.1038/ncomms1198
32. C. Cavazzoni, G.L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Science 283, 44 (1999). SCIEAS 0036-8075 10.1126/science.283. 5398.44 (Pubitemid 29044839)