Modeling the adsorption and dissociation of CO on transition metal surfaces

Abstract The interaction between transition metal surfaces and simple diatomic molecules such as CO may lead to breaking and making chemical bonds and trigger important surface catalyzed reactions. We discuss the most common surface interaction and orientation models taking into consideration the behavior of each transition metal, the influence of structure, bonding, and coordination of the molecules. We emphasize the importance of the precursor tilted state in the dissociation of diatomic molecules on transition metal surfaces.

[1]  Reactions at well-defined surfaces , 1994 .

[2]  F. Illas,et al.  Cluster model description of the chemisorption bond: effect of the cluster model electronic state , 1994 .

[3]  M. W. Ruckman,et al.  Monolayer Metal Films on Metallic Surfaces: Correlation between Electronic Structure and Molecular Chemisorption , 1994 .

[4]  A molecular orbital study for CO coadsorbed with K on Cu(001) and Ag(001) , 1991 .

[5]  Hammond,et al.  Theoretical study of the CO interaction with the Fe(100) surface. , 1995, Physical review. B, Condensed matter.

[6]  L. Caputi,et al.  X-ray photoelectron diffraction study of CO- and NO-saturated Ni(111) , 1993 .

[7]  Sellidj,et al.  Electronic and CO chemisorption properties of ultrathin Pd films vapor deposited on Au(111). , 1994, Physical review. B, Condensed matter.

[8]  A. Ignatiev,et al.  Determination of the Ni { 001 } c ( 2 × 2 ) -CO Structure by Low-Energy Electron Diffraction , 1979 .

[9]  P. Schultz.  Toward understanding photoemission in K+CO coadsorption systems , 1990 .

[10]  G. Somorjai.  The surface science of heterogeneous catalysis , 1994 .

[11]  P. Richards,et al.  Molecule-substrate vibration of CO on Ni(100) studied by infrared-emission spectroscopy , 1984 .

[12]  L. Dubois,et al.  Complex CO–potassium interactions on Cu(100): An electron energy loss, thermal desorption, and work function study , 1987 .

[13]  Chemical reconstruction and catalysis of metal and bimetallic surfaces , 1996 .

[14]  K. Heinz,et al.  Fast leed intensity measurements from Ni(100)c(2 × 2)CO , 1979 .

[15]  G. Doyen,et al.  CO Adsorption on Metal Surfaces - Model Hamiltonian Study , 1990 .

[16]  H. Bonzel.  Alkali-metal-affected adsorption of molecules on metal surfaces , 1988 .

[17]  R. Zare,et al.  The interaction of CO with Ni(111): Rainbows and rotational trapping , 1993 .

[18]  B. Roos,et al.  The nature of the bonding in XCO for X=Fe, Ni, and Cu , 1986 .

[19]  S. D. Cameron,et al.  A tilted precursor for CO dissociation on the Fe(100) surface , 1987 .

[20]  M. B. Lee,et al.  Effect of translational energy on the molecular chemisorption of CO on Ni(111): Implications for the dynamics of the chemisorption process , 1986 .

[21]  D. Salahub,et al.  Support effects on the chemisorption of CO on small nickel clusters , 1985 .

[22]  K. Kunimori,et al.  Infrared chemiluminescence of CO and CO2 produced by molecular-beam surface reactions , 1993 .

[23]  R. Gomer,et al.  Adsorption of CO on Pd1/W(110) , 1990 .

[24]  H. Hendrickx,et al.  Coadsorption and promoter effect in the adsorption of CO on palladium catalysts , 1988 .

[25]  D. Goodman,et al.  Modification of chemisorption properties by electronegative adatoms: H2 and CO on chlorided, sulfided, and phosphided Ni(100) , 1981 .

[26]  U. Heinzmann,et al.  Orientation in molecule - surface interactions , 1996 .

[27]  G. Munuera,et al.  Study of the interaction of aliphatic alcohols with TiO2: II. On the mechanism of alcohol dehydration on anatase , 1977 .

[28]  S. Pons,et al.  A theoretical analysis of the vibrational spectrum of carbon monoxide on platinum metal electrodes , 1986 .

[29]  P. Kisliuk.  The sticking probabilities of gases chemisorbed on the surfaces of solids , 1957 .

[30]  M. Hove,et al.  Organic monolayers on transition-metal surfaces: the catalytically important sites , 1988 .

[31]  E. I. Ko,et al.  Effects of adsorbed carbon and oxygen on the chemisorption of H2 and Co on Mo(100) , 1981 .

[32]  T. Madey,et al.  CO chemisorption on Cr(110): Evidence for a precursor to dissociation , 1985 .

[33]  R. Miranda,et al.  A thermal desorption study of the adsorption of CO on Fe(110); enhancement of dissociation by surface defects , 1982 .

[34]  G. Pacchioni,et al.  Theoretical analysis of the vibrational shifts of CO chemisorbed on Pd(100) , 1990 .

[35]  N. Rösch,et al.  On the alkali-induced vibrational frequency shift of CO chemisorbed on transition metal surfaces , 1990 .

[36]  G. Somorjai,et al.  The strong influence of potassium on the adsorption of carbon monoxide on platinum surfaces: a TDS and HREELS study , 1982 .

[37]  M. Romeo,et al.  Photoemission study of Pt adlayers on Ni(111) , 1990 .

[38]  Roald Hoffmann,et al.  QUALITATIVE DISCUSSION OF ALTERNATIVE COORDINATION MODES OF DIATOMIC LIGANDS IN TRANSITION METAL COMPLEXES , 1977 .

[39]  Koichiro Yoshimi,et al.  Carbon monoxide oxidation on a Pt(111) electrode studied by in-situ IRAS and STM: coadsorption of Co with water on Pt(111) , 1996 .

[40]  H. Uetsuka,et al.  Angular and velocity distributions of desorbing product carbon dioxide from two reaction sites on platinum(110)(1×2) , 1994 .

[41]  Hermann,et al.  Size dependence of surface cluster models: CO adsorbed on Cu(100). , 1987, Physical review. B, Condensed matter.

[42]  R. P. Messmer,et al.  A correlation between anomalous electronic and vibrational properties of chemisorbed molecules , 1984 .

[43]  Nicholas D. Spencer,et al.  Iron single crystals as ammonia synthesis catalysts: Effect of surface structure on catalyst activity , 1982 .

[44]  G. Pacchioni,et al.  Cluster Models for Surface and Bulk Phenomena , 1992 .

[45]  H. Steinrück,et al.  An accurate technique to measure angle-resolved flash desorption spectra , 1985 .

[46]  D. A. Shirley,et al.  STRUCTURAL DETERMINATION OF MOLECULAR OVERLAYER SYSTEMS WITH NORMAL PHOTOELECTRON DIFFRACTION: c(2x2)CO-Ni(001) AND (/3 x /3)R30| Co-Ni(111) , 1981 .

[47]  Y. Sakai,et al.  Model calculation for the frequency shift in CO coadsorbed with K on Cu(001) , 1989 .

[48]  Arun S. Mujumdar,et al.  Introduction to Surface Chemistry and Catalysis , 1994 .

[49]  H. White,et al.  Surface science lettersHigh resolution vibrational linewidth study of CO on Pt(111) , 1991 .

[50]  Hood,et al.  Precursor-mediated molecular chemisorption and thermal desorption: The interrelationships among energetics, kinetics, and adsorbate lattice structures. , 1985, Physical review letters.

[51]  T. Rhodin,et al.  CO chemisorption on Fe(110) studied by angle-resolved photoemission , 1983 .

[52]  Ohnishi,et al.  Cluster-model study of CO adsorption on the Pt(111) surface. , 1994, Physical review. B, Condensed matter.

[53]  Hwang,et al.  Formation of sulfur clusters on Re(0001) surfaces observed with the scanning tunneling microscope. , 1991, Physical Review B (Condensed Matter).

[54]  G. Pacchioni,et al.  Cluster calculations of CO chemisorbed on the bridge site of Pd(100) , 1990 .

[55]  M. Grunze,et al.  π-bonded N2 on Fe(111): The precursor of dissociation , 1984 .

[56]  M. Fernández-García,et al.  CONSEQUENCES OF CHEMICAL BONDING ON THE ADIABATICITY OF GAS-SURFACE REACTIONS , 1996 .

[57]  Hammond,et al.  Molecular states of CO interaction with 3d-metal surfaces. , 1994, Physical review. B, Condensed matter.

[58]  G. Somorjai,et al.  The effects of titania and alumina overlayers on the hydrogenation of CO over rhodium , 1987 .

[59]  B. Tardy,et al.  Vibrational EELS studies of CO chemisorption on clean and carbided (111), (100) and (110) nickel surfaces , 1981 .

[60]  Morikawa,et al.  CO chemisorption at metal surfaces and overlayers. , 1996, Physical review letters.

[61]  R. Hoffmann,et al.  How carbon monoxide bonds to metal surfaces , 1985 .

[62]  M. W. Roberts,et al.  Carbon monoxide adsorption on iron in the temperature range 85 to 350 K as revealed by X-ray and vacuum ultraviolet [He(II)] photoelectron spectroscopy , 1975 .

[63]  B. Koel,et al.  Growth mechanism and structure of ultrathin palladium films formed by deposition on Mo(100) , 1992 .

[64]  E. Baerends,et al.  Molecular cluster calculations for the interpretation of CO chemisorption on a Ni(100) surface , 1979 .

[65]  Hoffmann,et al.  New look at the mechanism for alkali-metal promotion. , 1985, Physical review letters.

[66]  J. C. Cook,et al.  Vibrational energy-transfer processes in the COCu(100) system , 1997 .

[67]  S. Andersson.  Vibrational excitations and structure of CO adsorbed on Ni(100) , 1977 .

[68]  J. Yates,et al.  IRAS study of the adsorption of CO on Ni(111): Interrelation between various bonding modes of chemisorbed CO , 1988 .

[69]  G. Pacchioni,et al.  Promotion by alkali metals: a theoretical analysis of the vibrational shift of CO coadsorbed with K on Cu(100) , 1993 .

[70]  M. Grunze,et al.  A search for precursor states to molecular nitrogen chemisorption on Ni(100), Re(0001) and W(100) surfaces at ~20 K , 1984 .

[71]  M. Hove,et al.  The structure of c(2 × 2)-CO on Ni(001) by leed; Self-consistent scattering potentials for adsorbed CO , 1980 .

[72]  R. W. Joyner,et al.  Elementary Reaction Steps in Heterogeneous Catalysis , 1993 .

[73]  H. Bonzel,et al.  Short range interaction of K and CO coadsorbed on Pt(111) , 1988 .

[74]  M. Grunze,et al.  Interaction of nitrogen with iron surfaces: I. Fe(100) and Fe(111) , 1977 .

[75]  Wesner,et al.  X-ray photoelectron diffraction study of perpendicular and tilted CO on clean and potassium-modified Ni(110). , 1989, Physical review. B, Condensed matter.

[76]  Bjørk Hammer,et al.  Structure sensitivity in adsorption: CO interaction with stepped and reconstructed Pt surfaces , 1997 .

[77]  J. Nørskov,et al.  Microscopic model for the poisoning and promotion of adsorption rates by electronegative and electropositive atoms , 1984 .

[78]  J. Stöhr,et al.  Absorption-edge resonances, core-hole screening, and orientation of chemisorbed molecules: CO, NO, and N 2 on Ni(100) , 1982 .

[79]  J. Nørskov,et al.  Changes in the vibrational frequencies of adsorbed molecules due to an applied electric field , 1984 .

[80]  Pacchioni,et al.  Point-charge effects on the vibrational frequency of CO chemisorbed on Cu and Pd clusters: A model for CO with ionic coadsorbates. , 1989, Physical review. B, Condensed matter.

[81]  J. Pendry,et al.  The structure of c(2 ? 2)CO adsorbed on copper and nickel (001) surfaces , 1980 .

[82]  J. Lauterbach,et al.  Adsorption of CO at Ni(100) surfaces : a FTIRAS - TDS study , 1992 .

[83]  M. Hove,et al.  LEED and HREELS studies of the coadsorbed CO + Ethylidyne and NO + Ethylidyne systems on the Rh(111) crystal surface , 1988 .

[84]  I. Langmuir.  Part II.—“Heterogeneous reactions”. Chemical reactions on surfaces , 1922 .

[85]  D. Heskett,et al.  On the adsorption sites for CO on the Rh(111) single crystal surface , 1997 .

[86]  F. Zaera,et al.  Isothermal study of the kinetics of carbon monoxide oxidation on Pt(111): Rate dependence on surface coverages , 1997 .

[87]  J. Benziger,et al.  The effects of carbon, oxygen, sulfur and potassium adlayers on CO and H2 adsorption on Fe(100) , 1980 .

[88]  W. Goddard,et al.  Chemisorption of H, Cl, Na, O, and S atoms on Ni(100) surfaces: A theoretical study using Ni20clusters , 1981 .

[89]  T. Furtak,et al.  The origin of the potential dependence of the surface enhanced Raman spectrum of chloride on silver , 1986 .

[90]  Richard N. Zare,et al.  Direct inelastic scattering of N2 from Ag(111). II. Orientation , 1988 .

[91]  S. Bare,et al.  The importance of C7 sites and surface roughness in the ammonia synthesis reaction over iron , 1987 .

[92]  D. Dwyer,et al.  Activation of carbon monoxide on clean and sulfur modified Fe(100) , 1987 .

[93]  E. Bauer.  Surface electron microscopy: the first thirty years , 1994 .

[94]  D. Dwyer,et al.  Adsorption of CO on the clean and sulfur modified Fe(100) surface , 1985 .

[95]  E. Mazur,et al.  Reaction pathways in surface femtochemistry: routes to desorption and reaction in CO/O2/Pt(111) , 1997 .

[96]  N. Russo,et al.  Adsorption of CO on model clusters simulating the Ni(100) surface, studied by means of the LCGTO-LSD method , 1994 .

[97]  N. Rösch,et al.  On the coadsorption of CO and alkali atoms at transition metal surfaces: A LCGTO-LDF cluster study , 1993 .

[98]  J. Moulijn,et al.  Catalysis : an integrated approach to homogeneous, heterogeneous and industrial catalysis , 1993 .

[99]  D. Dwyer,et al.  Observation of an unusually low carbon monoxide stretching frequency on iron(100) , 1985 .

[100]  A. Companion,et al.  Theoretical studies of molecules on metal surfaces I. Site stability and vibrational frequencies of CO on Ni(111), Ni(110) and Ni(110) , 1990 .

[101]  Charles W. Bauschlicher,et al.  A theoretical study of CO/Cu(100) , 1994 .

[102]  G. Somorjai.  The surface science concepts of heterogeneous catalysis. The building of complex catalysts systems on single crystal surfaces , 1992 .

[103]  G. Ertl,et al.  Interaction of Co with an Fe(111) surface , 1984 .

[104]  W. Goddard,et al.  Theoretical studies of CO/Ni(100): Geometry, vibrational frequencies and ionization potentials for the on-top site , 1982 .

[105]  M. Head‐Gordon,et al.  Electronic and phonon mechanisms of vibrational relaxation: CO on Cu(100) , 1993 .

[106]  J. Paul.  CO dissociation on potassium-promoted aluminium , 1986, Nature.

[107]  G. Blyholder,et al.  Molecular Orbital View of Chemisorbed Carbon Monoxide , 1964 .

[108]  C. A. Becker,et al.  Direct inelastic and trapping-desorption scattering of N2 from polycrystalline W; Elementary steps in the chemisorption of nitrogen , 1980 .

[109]  J. Nørskov,et al.  A Comparison of N2 and CO Adsorption on Ru(001) , 1997 .

[110]  J. Rodríguez,et al.  Quantum chemical studies of the effects of electron-transferring ligands upon carbon monoxide chemisorption on copper(100) , 1987 .

[111]  P. Siegbahn,et al.  On the cluster convergence of chemisorption energies , 1988 .

[112]  D. Goodman,et al.  The Nature of the Metal-Metal Bond in Bimetallic Surfaces , 1992, Science.

[113]  Hong Yang,et al.  Coadsorption of CO and CH3O on Ni(100) , 1997 .

[114]  W. Erley.  Vibrational spectra of CO chemisorbed on Fe (110) , 1981 .

[115]  J. Nørskov,et al.  Surface electronic structure and reactivity of transition and noble metals , 1997 .

[116]  M. Head‐Gordon,et al.  Electric field effects on chemisorption and vibrational relaxation of CO on Cu(100) , 1993 .

[117]  B. Hayden,et al.  An IR Reflection-Absorption Study of the CO/Ni(100) Adsorption System , 1986 .

[118]  N. Pangher,et al.  Substrate scattering effects in the near-edge X-ray absorption fine structure of Ni(110)-p2mg(2 × 1)-CO , 1996 .

[119]  R. Madix.  Through the labyrinth of surface reaction mechanism: a personal account, 1964 1992 , 1994 .

[120]  Alex Harris,et al.  Vibrational energy transfer of CO/Cu(100): Nonadiabatic vibration/electron coupling , 1992 .

[121]  L. Pauling.  The metallic orbital and the nature of metals , 1984 .

[122]  T. Rhodin,et al.  Effect of surface deactivation on molecular chemisorption: Co on αFe(100) surfaces☆ , 1977 .

[123]  R. L. Benbow,et al.  Synchrotron radiation study of chemisorptive bonding of CO on transition metals — Polarization effect on Ir(100)☆ , 1976 .

[124]  Steven L. Bernasek.  Reaction of Small Molecules at Well-Characterized Iron Surfaces , 1993 .

[125]  R. Borup,et al.  Electrolyte interactions with vapor dosed and solution dosed carbon monoxide on platinum (111) , 1997 .

[126]  G. Somorjai,et al.  The chemisorption of CO, CO2, C2H2, C2H4, H2 and NH3 on the clean Fe(100) and (111) crystal surfaces , 1978 .

[127]  J. Pendry,et al.  Determination of Adsorbate Geometries from Intramolecular Scattering in Deep-Core-Level X-Ray Photoemission: CO on Ni(001) , 1979 .

[128]  J. N. Russell,et al.  Extraction of kinetic parameters in temperature programmed desorption: A comparison of methods , 1987 .

[129]  K. Kunimori,et al.  Infrared chemiluminescence study of vibrationally excited CO2 formed by catalytic oxidation of CO over single crystal and polycrystalline Pt surfaces , 1996 .

[130]  Shinn.  Nitrogen valence electronic structure in the strong chemisorption limit: Molecular adsorption on Cr(110) and O/Cr(110). , 1990, Physical Review B (Condensed Matter).

[131]  D. Menzel,et al.  The influence of adsorbate interactions on kinetics and equilibrium for CO on Ru(001). I. Adsorption kinetics , 1983 .

[132]  T. Yamanaka,et al.  Identification and switchover of reaction sites in CO oxidation on Pt(113) and (112) , 1997 .

[133]  H. Luftman,et al.  CO-metal interaction in the presence of potassium: a site potential effect , 1984 .