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Volumn 111, Issue 39, 2007, Pages 14484-14492

Density functional study of hydrogen adsorption on tetrairidium supported on hydroxylated and dehydroxylated zeolite surfaces

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; HYDROGEN; ZEOLITES;

EID: 35348957347     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp074001q     Document Type: Article
Times cited : (24)

References (69)
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    • (1999) Metal Clusters in Chemistry , pp. 1392
    • Pacchioni, G.1    Krüger, S.2    Rösch, N.3
  • 31
    • 35349030231 scopus 로고    scopus 로고
    • Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Lecture Notes in Computational Science and Engineering; Springer: Heidelberg, Germany, 1999; 8, p 439.
    • Belling, T.; Grauschopf, T.; Krüger, S.; Mayer, M.; Nörtemann, F.; Staufer, M.; Zenger, C.; Rösch, N. In High Performance Scientific and Engineering Computing; Bungartz, H.-J., Durst, F., Zenger, C., Eds.; Lecture Notes in Computational Science and Engineering; Springer: Heidelberg, Germany, 1999; Vol. 8, p 439.
  • 32
    • 35348976592 scopus 로고    scopus 로고
    • Belling, T, Grauschopf, T, Krüger, S, Nörtemann, F, Staufer, M, Mayer, M, Nasluzov, V. A, Birkenheuer, U, Hu, A, Matveev, A. V, Shor, A. M, Fuchs-Rohr, M. S. K, Neyman, K. M, Ganyushin, D. I, Kerdcharoen, T, Woiterski, A, Gordienko, A. B, Majumder, S, Rösch, N. PARAGAUSS, version 3.0; Technische Universität München: Germany, 2004
    • Belling, T.; Grauschopf, T.; Krüger, S.; Nörtemann, F.; Staufer, M.; Mayer, M.; Nasluzov, V. A.; Birkenheuer, U.; Hu, A.; Matveev, A. V.; Shor, A. M.; Fuchs-Rohr, M. S. K.; Neyman, K. M.; Ganyushin, D. I.; Kerdcharoen, T.; Woiterski, A.; Gordienko, A. B.; Majumder, S.; Rösch, N. PARAGAUSS, version 3.0; Technische Universität München: Germany, 2004.
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    • 1542410198 scopus 로고    scopus 로고
    • Rösch, N.; Matveev, A.; Nasluzov, V. A.; Neyman, K. M.; Moskaleva, L.; Krüger, S. In Relativistic-Electronic Structure Theory. Part II: Applications; Schwerdtfeger, P., Ed.; Theoretical and Computational Chemistry Series; Elsevier: Amsterdam, 2004; 14, p 656.
    • Rösch, N.; Matveev, A.; Nasluzov, V. A.; Neyman, K. M.; Moskaleva, L.; Krüger, S. In Relativistic-Electronic Structure Theory. Part II: Applications; Schwerdtfeger, P., Ed.; Theoretical and Computational Chemistry Series; Elsevier: Amsterdam, 2004; Vol. 14, p 656.
  • 58
    • 35348929855 scopus 로고    scopus 로고
    • 2 from ref 15b, denoted as tbs, in which one hydrogen atom is in a distorted bridge position and the other is in top position next to it.
    • 2 from ref 15b, denoted as tbs, in which one hydrogen atom is in a distorted bridge position and the other is in top position next to it.
  • 65
    • 35348958862 scopus 로고    scopus 로고
    • 4 cluster, to be comparable with energies of the present work.
    • 4 cluster, to be comparable with energies of the present work.
  • 66
    • 35349026638 scopus 로고    scopus 로고
    • According to the way of calculation of the total number of H in the system with gas-phase clusters assuming separate hydroxylated zeo-(3H) fragment, the two points correspond to systems with four and five hydrogen atoms
    • According to the way of calculation of the total number of H in the system with gas-phase clusters assuming separate hydroxylated zeo-(3H) fragment, the two points correspond to systems with four and five hydrogen atoms.
  • 67
    • 22944451190 scopus 로고    scopus 로고
    • DA value quoted here was calculated from the adsorption energy of H atoms on Ir(111) at a coverage of one-third monolayer.
    • DA value quoted here was calculated from the adsorption energy of H atoms on Ir(111) at a coverage of one-third monolayer.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.