Hydrogen evolution from water through metal sulfide reactions

Journal of Chemical Physics

Volumn 139, Issue 20, 2013, Pages

  Saha, Arjun ^a   Raghavachari, Krishnan ^a  

^a INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL STUDIES; EVOLUTION OF HYDROGENS; HYDROGEN EVOLUTION; HYDROGEN MIGRATION; INITIAL ADSORPTION; METAL-SULFUR BONDS; PREFERRED ORIENTATIONS; TRANSITION METAL SULFIDES;

ATOMS; CHEMICAL BONDS; HYDROGEN; IONS; ISOMERS; METALS; QUANTUM CHEMISTRY; SULFUR; SULFUR COMPOUNDS; TUNGSTEN;

MOLYBDENUM;

EID: 84903364055     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4830096     Document Type: Article

References (93)

1. J. A. Turner, Science 305, 972-974 (2004). 10.1126/science.1103197
2. N. S. Lewis and D. G. Nocera, Proc. Natl. Acad. Sci. U.S.A. 103, 15729-15735 (2006). 10.1073/pnas.0603395103
3. (a) H. B. Gray, Nat. Chem. 1, 7 (2009); 10.1038/nchem.141
4. (b) P. Millet, F. Andolfatto, and R. Durand, Int. J. Hydrogen Energy 21, 87-93 (1996); 10.1016/0360-3199(95)00005-4
5. (c) K. Samaya, K. Musaka, R. Abe, Y. Abe, and H. Arakawa, Chem. Commun. (Cambridge) 2001, 2416-2417; 10.1039/b107673f
6. (d) K. Maeda and K. Domen, J. Catal. 254, 198-204 (2008); 10.1016/j.jcat.2007.12.009
7. (e) F. Jiao and H. Frei, Angew. Chem. 121, 1873-1876 (2009); 10.1002/ange.200805534
8. (f) P. G. Hoertz, Y. Kim, W. J. Youngblood, and T. E. Mallouk, J. Phys. Chem. B 111, 6845-6856 (2007). 10.1021/jp070735r
9. (a) W. Shangguan and A. Yoshida, Int. J. Hydrogen Energy 24, 425-431 (1999); 10.1016/S0360-3199(98)00089-5
10. (b) S. Ogura, M. Kohno, K. Sato, and Y. Inoue, Phys. Chem. Chem. Phys. 1, 179-183 (1999). 10.1039/a806734a
11. (a) D. E. Bartak, B. Kazee, K. Shimazu, and T. Kuwana, Anal. Chem. 58, 2756-2761 (1986); 10.1021/ac00126a038
12. (b) J. Greeley, T. F. Jaramillo, J. Bonde, I. B. Chorkendorff, and J. K. Nørskov, Nature Mater. 5, 909 (2006). 10.1038/nmat1752
13. (a) A. Kudo, Int. J. Hydrogen Energy 31, 197-202 (2006); 10.1016/j.ijhydene.2005.04.050
14. (b) W. F. Shangguan, Sci. Technol. Adv. Mater. 8, 76-81 (2007); 10.1016/j.stam.2006.09.007
15. (c) Z. G. Zou and H. J. Arakawa, J. Photochem. Photobiol. A 158, 145-162 (2003); 10.1016/S1010-6030(03)00029-7
16. (d) S. G. Li and D. A. Dixon, J. Phys. Chem. A 110, 6231 (2006); 10.1021/jp060735b
17. (e) R. B. Wyrwas, B. L. Yoder, J. T. Maze, and C. C. Jarrold, J. Phys. Chem. A 110, 2157 (2006); 10.1021/jp057195n
18. (f) N. J. Mayhall and K. Raghavachari, J. Phys. Chem. A 111, 8211 (2007); 10.1021/jp074894m
19. (g) H. J. Zhai, B. Kiran, L. F. Cui, X. Li, D. A. Dixon, and L. S. Wang, J. Am. Chem. Soc. 126, 16134-16141 (2004); 10.1021/ja046536s
20. (h) S. G. Li and D. A. Dixon, J. Phys. Chem. A 111, 11093-11099 (2007); 10.1021/jp074187t
21. (i) S. G. Li and D. A. Dixon, J. Phys. Chem. A 111, 11908 (2007); 10.1021/jp074768i
22. (j) H. J. Zhai, S. Li, D. A. Dixon, L. S. Wang, J. Am. Chem. Soc. 130, 5167 (2008); 10.1021/ja077984d
23. (k) S. Li, J. M. Hennigan, D. A. Dixon, and K. A. Peterson, J. Phys. Chem. A 113, 7861-7877 (2009); 10.1021/jp810182a
24. (l) S. Li, H. J. Zhai, L. S. Wang, and D. A. Dixon, J. Phys. Chem. A 113, 11273 (2009). 10.1021/jp9082008
25. F. E. Osterloh, Chem. Mater. 20, 35-54 (2008). 10.1021/cm7024203
26. D. G. Brooks, J. A. Guin, C. W. Curtis, and T. D. Placek, Ind. Eng. Chem. Process Des. Dev. 22 (3), 343 (1983). 10.1021/i200022a001
27. R. W. Reeve, P. A. Christensen, A. Hamnett, S. A. Haydock, and S. C. Roy, J. Electrochem. Soc. 145 (10), 3463-3471 (1998). 10.1149/1.1838828
28. R. R. Chianelli, M. H. Siadati, M. P. D. la Rosa, G. Berhault, J. P. Wilcoxon, R. Bearden, and B. L. Abrams, Catal. Rev. 48, 1-41 (2006). 10.1080/01614940500439776
29. K. Raghavachari and M. Halls, Mol. Phys. 102, 381 (2004). 10.1080/00268970410001675590
30. (a) D. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, C. C. Jarrold, N. J. Mayhall, and K. Raghavachari, J. Chem. Phys. 130, 124314 (2009); 10.1063/1.3096414
31. (b) N. J. Mayhall, D. W. Rothgeb, E. Hossain, C. C. Jarrold, and K. Raghavachari, J. Chem. Phys. 131, 144302 (2009); 10.1063/1.3242294
32. (c) D. W. Rothgeb, E. Hossain, N. J. Mayhall, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 131, 144306 (2009); 10.1063/1.3246833
33. (d) R. O. Ramabhadran, N. J. Mayhall, and K. Raghavachari, J. Phys. Chem. Lett. 1, 3066 (2010); 10.1021/jz1012033
34. (e) Z. Fang and D. A. Dixon, J. Phys. Chem. A 117, 3539-3555 (2013); 10.1021/jp401443x
35. (f) K. Sayama and H. Arakawa, J. Phys. Chem. 97, 531-533 (1993); 10.1021/j100105a001
36. (g) E. Jakubikova, A. K. Rappé, and E. R. Bernstein, J. Phys. Chem. A 111, 12938-12943 (2007); 10.1021/jp0745844
37. (h) F. Dong, S. Heinbuch, Y. Xie, J. J. Rocca, and E. R. Bernstein, J. Phys. Chem. A 113, 3029-3040 (2009); 10.1021/jp807589q
38. (i) I. Swart, F. M. F. de Groot, B. M. Weckhuysen, P. Gruene, G. Meijer, and A. Fielicke, J. Phys. Chem. A 112, 1139-1149 (2008); 10.1021/jp076702t
39. (j) K. A. Zemski, D. R. Justes, and A. W. Castleman Jr., J. Phys. Chem. B 106, 6136-6148 (2002); 10.1021/jp0142334
40. (k) Y. Xie, F. Dong, S. Heinbuch, J. J. Rocca, and E. R. Bernstein, J. Chem. Phys. 130, 114306 (2009); 10.1063/1.3086724
41. (l) W. Xue, Z. C. Wang, S. G. He, Y. Xie, and E. R. Bernstein, J. Am. Chem. Soc. 130, 15879 (2008); 10.1021/ja8023093
42. (m) D. N. Shin, Y. Matsuda, and E. R. Bernstein, J. Chem. Phys. 120, 4157 (2004); 10.1063/1.1643733
43. (n) Y. Matsuda, D. N. Shin, and E. R. Bernstein, J. Chem. Phys. 120, 4165 (2004); 10.1063/1.1643894
44. (o) Y. Matsuda, D. N. Shin, and E. R. Bernstein, J. Chem. Phys. 120, 4142 (2004); 10.1063/1.1643731
45. (p) Y. Matsuda and E. R. Bernstein, J. Phys. Chem. A 109, 314 (2005); 10.1021/jp040670h
46. (q) Y. Matsuda and E. R. Bernstein, J. Phys. Chem. A 109, 3803 (2005); 10.1021/jp040718r
47. (r) F. Dong, S. Heinbuch, S. G. He, Y. Xie, J. J. Rocca, and E. R. Bernstein, J. Chem. Phys. 125, 164318 (2006); 10.1063/1.2358980
48. (s) S. G. He, Y. Xie, Y. Q. Guo, and E. R. Bernstein, J. Chem. Phys. 126, 194315 (2007); 10.1063/1.2730828
49. (t) E. Jakubikova and E. R. Bernstein, J. Phys. Chem. A 111, 13339 (2007); 10.1021/jp076439w
50. (u) F. Dong, S. Heinbuch, Y. Xie, J. J. Rocca, E. R. Bernstein, Z. C. Wang, K. Deng, and S. G. He, J. Am. Chem. Soc. 130, 1932 (2008); 10.1021/ja076007z
51. (v) S. Heinbuch, F. Dong, J. J. Rocca, and E. R. Bernstein, J. Opt. Soc. Am. B 25, B85 (2008); 10.1364/JOSAB.25.000B85
52. (w) Y. Xie, S. G. He, F. Dong, and E. R. Bernstein, J. Chem. Phys. 128, 044306 (2008); 10.1063/1.2813348
53. (x) S. G. He, Y. Xie, F. Dong, S. Heinbuch, E. Jakubikova, J. J. Rocca, and E. R. Bernstein, J. Phys. Chem. A 112, 11067 (2008). 10.1021/jp805744g
54. (a) H. J. Zhai, X. H. Zhang, W. J. Chen, X. Huang, and L. S. Wang, J. Am. Chem. Soc. 133, 3085-3094 (2011); 10.1021/ja110061v
55. (b) H. J. Zhai, J. Döbler, J. Sauer, and L. S. Wang, J. Am. Chem. Soc. 129, 13270-13276 (2007); 10.1021/ja0750874
56. (c) H. J. Zhai, X. Huang, T. Waters, X. B. Wang, R. A. J. O'Hair, A. G. Wedd, and L. S. Wang, J. Phys. Chem. A 109, 10512-10520 (2005); 10.1021/jp055122y
57. (d) H. Zhai, W. Chen, S. Lin, X. Huang, and L.-S. Wang, J. Phys. Chem. A 117, 1042-1052 (2013); 10.1021/jp302822p
58. (e) G. Fu, Z. Chen, X. Xu, and H. Wan, J. Phys. Chem. A 112, 717 (2008); 10.1021/jp709651n
59. (f) L. Pauling, Proc. Natl. Acad. Sci. U.S.A. 73, 4290-4293 (1976); 10.1073/pnas.73.12.4290
60. (g) S. Li and D. A. Dixon, J. Phys. Chem. A 114, 2665-2683 (2010); 10.1021/jp910310j
61. (h) J. E. Mann, C. C. Mayhall, and C. C. Jarrold, Chem. Phys. Lett. 525-526, 1 (2012). 10.1016/j.cplett.2011.11.063
62. (a) T. Weber, J. C. Muijsers, and J. W. Niemantsverdriet, J. Phys. Chem. 99, 9194-9200 (1995); 10.1021/j100022a037
63. (b) H. J. Jiao, Y. W. Li, B. Delmon, and J. F. Halet, J. Am. Chem. Soc. 123, 7334-7339 (2001); 10.1021/ja0034085
64. (c) X. D. Wen, T. Zeng, Y. W. Li, J. G. Wang, and H. J. Jiao, J. Phys. Chem. B 109, 18491 (2005); 10.1021/jp051540r
65. (d) J. K. Norskov, B. S. Clausen, and H. Topsoe, Catal. Lett. 13, 1-8 (1992); 10.1007/BF00770941
66. (e) P. Raybaud, G. Kresse, J. Hafner, and H. Toulhoat, J. Phys. Condens. Matter 9, 11085 (1997); 10.1088/0953-8984/9/50/013
67. (f) S. Gemming, J. Tamuliene, G. Seifert, N. Bertram, Y. D. Kim, and G. Gantefor, Appl. Phys. A 82, 161-166 (2006); 10.1007/s00339-005-3345-7
68. (g) P. Murugan, V. Kumar, Y. Kawazoe, and N. J. Ota, Phys. Chem. A 111, 2778-2782 (2007); 10.1021/jp065646d
69. (h) S. Gemming, G. Seifert, M. Gotz, T. Fischer, and G. Gantefor, Phys. Status Solidi B 247, 1069-1076 (2010); 10.1002/pssb.200945480
70. (i) B. Spivack and Z. Dori, Inorg. Nucl. Chem. Lett. 11, 501-503 (1975); 10.1016/0020-1650(75)80024-9
71. (j) W. H. Pan, M. E. Leonowicz, and E. I. Stiefel, Inorg. Chem. 22, 672 (1983); 10.1021/ic00146a020
72. (k) J. Bernholc and E. I. Stiefel, Inorg. Chem. 24, 1323-1330 (1985); 10.1021/ic00203a012
73. (l) N. Bertram, J. Cordes, Y. Kim, G. Gantefor, S. Gemming, and G. Seifert, Chem. Phys. Lett. 418, 36-39 (2006); 10.1016/j.cplett.2005.10.046
74. (m) N. Bertram, Y. D. Kim, G. Gantefor, Q. Sun, P. Jena, J. Tamuliene, and G. Seifert, Chem. Phys. Lett. 396, 341-345 (2004); 10.1016/j.cplett.2004.08. 057
75. (n) Q. Sun, B. K. Rao, P. Jena, D. Stolcic, G. Gantefor, and Y. Kawazoe, Chem. Phys. Lett. 387, 29-34 (2004); 10.1016/j.cplett.2004.01.080
76. (o) Q. Sun, B. K. Rao, P. Jena, D. Stolcic, Y. D. Kim, G. Gantefor, and A. W. Castleman, J. Chem. Phys. 121, 9417-9422 (2004); 10.1063/1.1807374
77. (p) B. Wang, N. Wu, X. Zhang, X. Huang, Y. Zhang, W. Chen, and K. Ding, J. Phys. Chem. A 117, 5632-5641 (2013); 10.1021/jp309163c
78. (q) P. Canon and F. J. Norton, Nature (London) 203, 750 (1964). 10.1038/203750a0
79. (a) A. D. Becke, J. Chem. Phys. 98, 5648-5652 (1993); 10.1063/1.464913
80. (b) C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785-789 (1988). 10.1103/PhysRevB.37.785
81. D. Andrae, U. Haussermann, M. Dogl, H. Stoll, and H. Preuss, Theor. Chim. Acta 77, 123 (1990). 10.1007/BF01114537
82. F. Jensen, Introduction to Computational Chemistry, 2nd ed. (John Wiley and Sons, Chichester, 2007).
83. M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Development Version, Gaussian, Inc., Wallingford, CT, 2012.
84. (a) M. Besora, J. Carreon-Macedo, A. Cimas, and J. Harvey, Adv. Inorg. Chem. 61, 573 (2009); 10.1016/S0898-8838(09)00210-4
85. (b) J. Carreon-Macedo and J. N. Harvey, J. Am. Chem. Soc. 126, 5789 (2004). 10.1021/ja049346q
86. - (not discussed in the paper).
87. D. Kraus, M. Lorenz, and V. E. Bondybey, Phys. Chem. Commun. 4, 44 (2001). 10.1039/B104063B
88. F. A. Cotton, L. M. Daniels, C. A. Murillo, and D. J. Timmons, Chem. Commun. (Cambridge) 1997, 1449. 10.1039/a702384g
89. B. C. Windom, W. G. Sawyer, and D. W. Hahn, Tribol. Lett. 42, 301 (2011). 10.1007/s11249-011-9774-x
90. H. J. Zhai, X. Huang, L. F. Cui, X. Li, J. Li, and L. S. Wang, J. Phys. Chem. A 109, 6019 (2005). 10.1021/jp051496f
91. B. L. Yoder, J. T. Maze, K. Raghavachari, and C. C. Jarrold, J. Chem. Phys. 122, 094313 (2005). 10.1063/1.1853379
92. T. Shiya, F. Yao, and G. Qingxiang, Acta Chim. Sin. 70, 1923 (2012). 10.6023/A12070460
93. See supplementary material at http://dx.doi.org/10.1063/1.4830096 E-JCPSA6-139-006344 for all the optimized geometries.