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Volumn 73, Issue 4, 2006, Pages

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O2 (110)

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EID: 33244454997     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.045433     Document Type: Article
Times cited : (304)

References (62)
  • 1
    • 8644264522 scopus 로고    scopus 로고
    • Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions," in edited by S. Yip (Springer, Berlin
    • See, e.g., K. Reuter, C. Stampfl, and M. Scheffler, " Ab initio atomistic thermodynamics and statistical mechanics of surface properties and functions, " in Handbook of Materials Modeling, Part A. Methods, edited by, S. Yip, (Springer, Berlin, 2005) and refs. therein.
    • (2005) Handbook of Materials Modeling, Part A. Methods
    • Reuter, K.1    Stampfl, C.2    Scheffler, M.3
  • 3
    • 19644376158 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.93.116105
    • K. Reuter, D. Frenkel, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.93.116105 93, 116105 (2004).
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 116105
    • Reuter, K.1    Frenkel, D.2    Scheffler, M.3
  • 4
    • 0000557491 scopus 로고
    • JCTLA5 0021-9517 10.1016/0021-9517(78)90085-4
    • N. W. Cant, P. C. Hicks, and B. S. Lennon, J. Catal. JCTLA5 0021-9517 10.1016/0021-9517(78)90085-4 54, 372 (1978).
    • (1978) J. Catal. , vol.54 , pp. 372
    • Cant, N.W.1    Hicks, P.C.2    Lennon, B.S.3
  • 5
    • 0039210965 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100398a031
    • C. H. F. Peden and D. W. Goodman, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100398a031 90, 1360 (1986).
    • (1986) J. Phys. Chem. , vol.90 , pp. 1360
    • Peden, C.H.F.1    Goodman, D.W.2
  • 7
    • 0038779908 scopus 로고    scopus 로고
    • PRBMDO. 0163-1829. 10.1103/PhysRevB.60.14396
    • A. Böttcher and H. Niehus, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.14396 60, 14396 (1999).
    • (1999) Phys. Rev. B , vol.60 , pp. 14396
    • Böttcher, A.1    Niehus, H.2
  • 9
    • 0034560842 scopus 로고    scopus 로고
    • TOCAFI 1022-5528 10.1023/A:1009063201555
    • Y. D. Kim, H. Over, G. Krabbes, and G. Ertl, Top. Catal. TOCAFI 1022-5528 10.1023/A:1009063201555 14, 95 (2001).
    • (2001) Top. Catal. , vol.14 , pp. 95
    • Kim, Y.D.1    Over, H.2    Krabbes, G.3    Ertl, G.4
  • 11
    • 0038239776 scopus 로고    scopus 로고
    • PSSFBP 0079-6816 10.1016/S0079-6816(03)00011-X
    • H. Over and M. Muhler, Prog. Surf. Sci. PSSFBP 0079-6816 10.1016/S0079-6816(03)00011-X 72, 3 (2003) and refs. therein.
    • (2003) Prog. Surf. Sci. , vol.72 , pp. 3
    • Over, H.1    Muhler, M.2
  • 13
    • 0034560842 scopus 로고    scopus 로고
    • TOCAFI 1022-5528 10.1023/A:1009063201555
    • Y. D. Kim, H. Over, G. Krabbes, and G. Ertl, Top. Catal. TOCAFI 1022-5528 10.1023/A:1009063201555 14, 95 (2001).
    • (2001) Top. Catal. , vol.14 , pp. 95
    • Kim, Y.D.1    Over, H.2    Krabbes, G.3    Ertl, G.4
  • 14
    • 0035310787 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1353584
    • Z. P. Liu, P. Hu, and A. Alavi, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1353584 114, 5956 (2001).
    • (2001) J. Chem. Phys. , vol.114 , pp. 5956
    • Liu, Z.P.1    Hu, P.2    Alavi, A.3
  • 18
    • 4244042114 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.90.046103
    • K. Reuter and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.046103 90, 046103 (2003);
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 046103
    • Reuter, K.1    Scheffler, M.2
  • 19
    • 85039004304 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.68.045407
    • K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.045407 68, 045407 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 045407
    • Reuter, K.1    Scheffler, M.2
  • 21
    • 0017030517 scopus 로고
    • JCTPAH 0021-9991 10.1016/0021-9991(76)90041-3
    • D. T. Gillespie, J. Comput. Phys. JCTPAH 0021-9991 10.1016/0021-9991(76) 90041-3 22, 403 (1976).
    • (1976) J. Comput. Phys. , vol.22 , pp. 403
    • Gillespie, D.T.1
  • 22
    • 16444371081 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.34.6819
    • A. F. Voter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.34.6819 34, 6819 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 6819
    • Voter, A.F.1
  • 23
    • 36549093164 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.455932
    • H. C. Kang and W. H. Weinberg, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.455932 90, 2824 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 2824
    • Kang, H.C.1    Weinberg, W.H.2
  • 24
  • 28
    • 0037942952 scopus 로고    scopus 로고
    • JCTLA5 0021-9517 10.1006/jcat.2000.3018
    • E. W. Hansen and M. Neurock, J. Catal. JCTLA5 0021-9517 10.1006/jcat.2000.3018 196, 241 (2000);
    • (2000) J. Catal. , vol.196 , pp. 241
    • Hansen, E.W.1    Neurock, M.2
  • 29
    • 0034291472 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/S0039-6028(00)00598-7
    • E. W. Hansen and M. Neurock, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(00)00598-7 464, 91 (2000).
    • (2000) Surf. Sci. , vol.464 , pp. 91
    • Hansen, E.W.1    Neurock, M.2
  • 30
    • 0000151371 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.84.5371
    • K. A. Fichthorn and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.84.5371 84, 5371 (2000).
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 5371
    • Fichthorn, K.A.1    Scheffler, M.2
  • 31
    • 0037148349 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.88.036102
    • P. Kratzer and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.036102 88, 036102 (2002).
    • (2002) Phys. Rev. Lett. , vol.88 , pp. 036102
    • Kratzer, P.1    Scheffler, M.2
  • 32
    • 0038643156 scopus 로고    scopus 로고
    • PRLTAO. 0031-9007. 10.1103/PhysRevLett.90.116101
    • G. Henkelman and H. Jónsson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.116101 90, 116101 (2003).
    • (2003) Phys. Rev. Lett. , vol.90 , pp. 116101
    • Henkelman, G.1    Jónsson, H.2
  • 33
    • 0000670223 scopus 로고
    • RPPHAG 0034-4885 10.1088/0034-4885/58/12/001
    • G. R. Darling and S. Holloway, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/58/12/001 58, 1595 (1995).
    • (1995) Rep. Prog. Phys. , vol.58 , pp. 1595
    • Darling, G.R.1    Holloway, S.2
  • 34
    • 33244498107 scopus 로고    scopus 로고
    • SSREDI 0167-5729
    • A. Gross, Surf. Sci. Rep. SSREDI 0167-5729 32, 293 (1998).
    • (1998) Surf. Sci. Rep. , vol.32 , pp. 293
    • Gross, A.1
  • 36
    • 0037080586 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.65.035406
    • K. Reuter and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.035406 65, 035406 (2002).
    • (2002) Phys. Rev. B , vol.65 , pp. 035406
    • Reuter, K.1    Scheffler, M.2
  • 40
    • 0035838047 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/S0039-6028(01)01017-2
    • J. Wang, C. Y. Fan, K. Jacobi, and G. Ertl, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(01)01017-2 481, 113 (2001).
    • (2001) Surf. Sci. , vol.481 , pp. 113
    • Wang, J.1    Fan, C.Y.2    Jacobi, K.3    Ertl, G.4
  • 41
    • 0001380277 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.63.115419
    • Y. D. Kim, A. P. Seitsonen, and H. Over, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.115419 63, 115419 (2001).
    • (2001) Phys. Rev. B , vol.63 , pp. 115419
    • Kim, Y.D.1    Seitsonen, A.P.2    Over, H.3
  • 44
    • 0344466457 scopus 로고    scopus 로고
    • SUSCAS 0039-6028 10.1016/j.susc.2003.09.050
    • U. A. Paulus, Y. Wang, K. Jacobi, and G. Ertl, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2003.09.050 547, 349 (2003).
    • (2003) Surf. Sci. , vol.547 , pp. 349
    • Paulus, U.A.1    Wang, Y.2    Jacobi, K.3    Ertl, G.4
  • 45
  • 51
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 54
    • 1642524954 scopus 로고    scopus 로고
    • APAMFC 0947-8396 10.1007/s00339-003-2433-9
    • K. Reuter and M. Scheffler, Appl. Phys. A APAMFC 0947-8396 10.1007/s00339-003-2433-9 A78, 793 (2004).
    • (2004) Appl. Phys. a , vol.78 , pp. 793
    • Reuter, K.1    Scheffler, M.2
  • 55
    • 84856127894 scopus 로고    scopus 로고
    • E-PRLTAO-93-006438 for movies displaying the dynamics of the surface various environmental conditions. Alternatively, the movies may be accessed directly at
    • See EPAPS Document No. E-PRLTAO-93-006438 for movies displaying the dynamics of the surface various environmental conditions. Alternatively, the movies may be accessed directly at http://w3.rz-berlin.mpg.de/~reuter/movies/ movies.html Note that due to the small changes in the setup described in the text, the quantitative numbers in the movies differ slightly from those reported here.
  • 56
    • 0141884807 scopus 로고    scopus 로고
    • CATTEA 0920-5861 10.1016/S0920-5861(03)00384-5
    • S. Wendt, A. P. Seitsonen, and H. Over, Catal. Today CATTEA 0920-5861 10.1016/S0920-5861(03)00384-5 85, 167 (2003).
    • (2003) Catal. Today , vol.85 , pp. 167
    • Wendt, S.1    Seitsonen, A.P.2    Over, H.3
  • 60
    • 0035948873 scopus 로고
    • JCTLA5 0021-9517
    • J. A. Dumesic, J. Catal. JCTLA5 0021-9517 185, 496 (1991).
    • (1991) J. Catal. , vol.185 , pp. 496
    • Dumesic, J.A.1
  • 61
    • 57249112764 scopus 로고    scopus 로고
    • JCTLA5 0021-9517
    • C. T. Campbell, J. Catal. JCTLA5 0021-9517 204, 520 (2001).
    • (2001) J. Catal. , vol.204 , pp. 520
    • Campbell, C.T.1
  • 62
    • 9244222262 scopus 로고    scopus 로고
    • NATUAS 0028-0836 10.1038/432282a
    • C. T. Campbell, Nature (London) NATUAS 0028-0836 10.1038/432282a 432, 282 (2004).
    • (2004) Nature (London) , vol.432 , pp. 282
    • Campbell, C.T.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.