On reversible bonding of hydrogen molecules on platinum clusters

Journal of Chemical Physics

Volumn 130, Issue 8, 2009, Pages

  Szarek, Paweł ^a   Urakami, Kousuke ^a   Zhou, Chenggang ^b   Cheng, Hansong ^c   Tachibana, Akitomo ^a  

^a KYOTO UNIVERSITY   (Japan)

^b CHINA UNIVERSITY OF GEOSCIENCES   (China)

^c AIR PRODUCTS AND CHEMICALS INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; BINDING SITES; CHEMICAL POTENTIAL; CHEMICALS; CHEMISORPTION; DENSITY FUNCTIONAL THEORY; HEMOGLOBIN; HYDROGEN; HYDROGEN BONDS; MOLECULES; OXYGEN; PHYSISORPTION; PLATINUM; PORPHYRINS;

ANTIBONDS; DIHYDROGEN; ELECTRONIC CHEMICAL POTENTIALS; ELECTROPHILIC NATURES; H-BONDS; HYDROGEN BONDINGS; HYDROGEN MOLECULES; INTERACTION STRENGTHS; ORBITALS; PLATINUM CLUSTERS; PT CLUSTERS; REGIONAL DENSITY FUNCTIONAL THEORIES; REVERSIBLE BONDINGS; SIGMA COMPLEXES;

PLATINUM COMPOUNDS;

EID: 61449230852     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3072369     Document Type: Article

References (63)

1. Basic Research Needs for the Hydrogen Economy, www.science.doe.gov/bes/ Hydrogen.pdf.
2. L. Schlapbach and A. Zuttel, Nature (London) 0028-0836 10.1038/35104634 414, 353 (2001).
3. R. Coontz and B. Hanson, Science 0036-8075 10.1126/science.305.5686.957 305, 957 (2004).
4. M. Fichtner, Adv. Eng. Mater. 1438-1656 10.1002/adem.200500022 7, 443 (2005).
5. L. Gagliardi and P. Pyykko, J. Am. Chem. Soc. 0002-7863 10.1021/ja045991l 126, 15014 (2004).
6. B. Bogdanovic, M. Felderhoff, A. Pommerin, T. Schuth, and N. Spielkamp, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200501367, 18, 1198 (2006).
7. W. -Q. Deng, X. Xu, and W. A. Goddard, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.166103 92, 166103 (2004).
8. T. Yildirim and S. Ciraci, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.94.175501 94, 175501 (2005).
9. Q. Sun, P. Jena, Q. Wang, and M. Marquez, J. Am. Chem. Soc. 0002-7863 10.1021/ja058330c 128, 9741 (2006).
10. T. Yildirim and M. R. Hartman, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.95.215504 95, 215504 (2005).
11. A. Tachibana, Theor. Chem. Acc. 1432-881X 10.1007/s002140050490 102, 188 (1999).
12. A. Tachibana, J. Chem. Phys. 0021-9606 10.1063/1.1384012 115, 3497 (2001).
13. A. Tachibana, in Stress Induced Phenomena in Metallization, edited by, S. P. Baker, (American Institute of Physics, New York, 2002), pp. 205-211.
14. A. Tachibana, in Reviews in Modern Quantum Chemistry: A Celebration of the Contributions of Robert Parr, edited by, K. D. Sen, (World Scientific, Singapore, 2002), Vol. 2, pp. 1327-1366.
15. A. Tachibana, in Fundamental Perspectives in Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin, edited by, E. Brändas, and, E. Kryachko, (Kluwer, Dordrecht, 2003), Vol. 2, pp. 211-239.
16. A. Tachibana, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20258 100, 981 (2004).
17. A. Tachibana, J. Mol. Model. 0948-5023 10.1007/s00894-005-0260-y 11, 301 (2005).
18. A. Tachibana and R. G. Parr, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560410402 41, 527 (1992).
19. A. Tachibana, Int. J. Quantum Chem., Quantum Chem. Symp. 0161-3642 10.1002/qua.560320721 32, 181 (1987).
20. P. Szarek, Y. Sueda, and A. Tachibana, J. Chem. Phys. 0021-9606 10.1063/1.2973634 129, 094102 (2008).
21. A. Tachibana, Int. J. Quantum Chem. 57, 423 (1996).
22. A. Tachibana, K. Nakamura, K. Sakata, and T. Morisaki, Int. J. Quantum Chem. 74, 669 (1999).
23. P. Szarek and A. Tachibana, J. Mol. Model. 0948-5023 10.1007/s00894-007- 0215-6 13, 651 (2007).
24. R. T. Sanderson, Science 0036-8075 10.1126/science.114.2973.670 114, 670 (1951).
25. E. Wigner and J. Bardeen, Phys. Rev. 48, 84 (1935). 0031-899X
26. J. Bardeen, Phys. Rev. 49, 653 (1936). 0031-899X
27. L. Onsager, Phys. Rev. 37, 405 (1931). 0031-899X
28. L. Onsager, Phys. Rev. 38, 2265 (1931). 0031-899X
29. A. Tachibana, J. Math. Chem. 0259-9791 10.1007/BF01200818 7, 95 (1991).
30. W. A. Sokalski, S. Roszak, and K. Pecul, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)85203-5 153, 153 (1988).
31. S. F. Boys and F. Bernardi, Mol. Phys. 0026-8976 10.1080/ 00268977000101561 19, 553 (1970).
32. C. Zhou, J. Wu, A. Nie, R. C. Forrey, A. Tachibana, and H. Cheng, J. Phys. Chem. C 1932-7447 10.1021/jp073597e 111, 12773 (2007).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2003.
34. J. P. Perdew and Y. Wang, Phys. Rev. B 0163-1829 10.1103/PhysRevB.45. 13244 45, 13244 (1992).
35. P. J. Hay and W. R. Wadt, J. Chem. Phys. 0021-9606 10.1063/1.448975 82, 299 (1985).
36. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.1677527 56, 2257 (1972).
37. M. S. Gordon, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(80)80628-2 76, 163 (1980).
38. B. Delley, J. Chem. Phys. 0021-9606 10.1063/1.458452 92, 508 (1990).
39. C. W. Bock and M. Trachtman, J. Phys. Chem. 0022-3654 10.1021/j100052a017 98, 95 (1994).
40. H. Guo and M. Karplus, J. Chem. Phys. 0021-9606 10.1063/1.457079 91, 1719 (1989).
41. J. A. Sordo, Chem. Phys. Lett. 316, 167 (2000). 0009-2614
42. A. A. Merkulov, P. Mountford, and G. I. Nikonov, in Organosilicon Chemistry V: From Molecules to Materials, edited by, N. Auner, and, J. Weiss, (Wiley-VCH, New York, 2003), pp. 451-455.
43. A. Dedieu, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr980407a 100, 543 (2000).
44. K. Doi, P. Szarek, K. Nakamura, M. Senami, and A. Tachibana, Regional DFT Program Package, Ver. 2, Tachibana Laboratory, Kyoto University, Kyoto, 2007.
45. W. L. DeLano, DeLano Scientific LLC, San Carlos, CA (http://www.pymol. org).
46. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 0263-7855 10.1016/0263-7855(96)00018-5 14, 33 (1996).
47. See EPAPS Document No. E-JCPSA6-130-023905 for Fig. S1 [change in energy density (bε) and chemical potential (bμ) bond orders and NBO bond orders with bond length for structures of (a) optimized in GAUSSIAN 03 and of (b) in DMOL3 (Ref.) program packages (details in text)], Fig. S2 (structures, atom numbering, and bonding pattern in Pt clusters), Fig. S3 (the largest eigenvalue of electronic stress tensor), Fig. S4 (chemical potential on the interface surface of bare Pt clusters), Fig. S5 (the valence molecular orbitals of Pt2 H8, Pt2 H10, and Pt2 H12 clusters), and Table S1 [Lagrange point data (GAUSSIAN 03: PW91PW91/ 6-31 G, LanL2DZ optimized structures)]. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
48. A. E. Reed and F. Weinhold, J. Chem. Phys. 0021-9606 10.1063/1.445134 78, 4066 (1983).
49. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 0021-9606 10.1063/1.449486 83, 735 (1985).
50. L. S. Bartell and B. L. Carrol, J. Chem. Phys. 0021-9606 10.1063/1.1696092 42, 1135 (1965).
51. C. G. Van de Walle, P. J. H. Denteneer, Y. Bar-Yam, and S. T. Pantelides, Phys. Rev. B 0163-1829 10.1103/PhysRevB.39.10791 39, 10791 (1989).
52. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.6158 62, 6158 (2000).
53. J. Kang, E. -C. Lee, K. J. Chang, and Y. -G. Jin, Appl. Phys. Lett. 0003-6951 10.1063/1.1738946 84, 3894 (2004).
54. R. Bau, M. H. Drabnis, L. Garlaschelli, W. T. Klooster, Z. Xie, T. F. Koetzle, and S. Martinengo, Science 275, 1099 (1997). 0036-8075
55. A. Janotti and C. G. Van de Walle, Nature (London) 6, 44 (2007). 0028-0836
56. Q. Cui, D. G. Musaeev, and K. Morokuma, J. Chem. Phys. 0021-9606 10.1063/1.476269 108, 8418 (1998).
57. G. J. Kubas, J. Organomet. Chem. 0022-328X 10.1016/S0022-328X(01)01066-X 635, 37 (2001), and references cited therein.
58. M. Brookhart, M. L. H. Green, and G. Parkin, Proc. Natl. Acad. Sci. U.S.A. 104, 6908 (2007). 0027-8424
59. M. Brookhart and M. L. H. Green, J. Organomet. Chem. 0022-328X 10.1016/0022-328X(83)85065-7 250, 395 (1983).
60. S. J. La Placa and J. A. Ibers, Inorg. Chem. 4, 778 (1965). 0020-1669
61. T. Koopmans, Physica (Amsterdam) 0031-8914 10.1016/S0031-8914(34)90011-2 1, 104 (1934).
62. R. A. Henderson, Transition Met. Chem. 13, 474 (1988), and references cited therein.
63. J. iguez, W. Zhou, and T. Yildirim, Chem. Phys. Lett. 444, 140 (2007). 0009-2614