Back
 OJPC  Vol.6 No.1 , February 2016
Effect of Surface Site on the Spin State for the Interaction of NO with Pd2, Rh2 and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces
Abstract: An attempt has been made to analyze the effect of surface site on the spin state for the interaction of NO with Pd2, Rh2 and PdRh nanoparticles that supported at regular and defective MgO(001) surfaces. The adsorption properties of NO on homonuclear, Pd2, Rh2, and heteronuclear transition metal dimers, PdRh, that deposited on MgO(001) surface have been studied by means of hybrid density functional theory calculations and embedded cluster model. The most stable NO chemisorption geometry is in a bridge position on Pd2 and a top configuration of Rh2 and PdRh with N-down oriented. NO prefers binding to Rh site when both Rh and Pd atoms co-exist in the PdRh. The natural bond orbital analysis (NBO) reveals that the electronic structure of the adsorbed metal represents a qualitative change with respect to that of the free metal. The adsorption properties of NO have been analyzed with reference to the NBO, charge transfer, band gaps, pairwise and non-pairwise additivity. The binding of NO precursor is dominated by the E(i)Mx-NO pairwise additive components and the role of the support was not restricted to supporting the metal. The adsorbed dimers on the MgO surface lose most of the metal-metal interaction due to the relatively strong bond with the substrate. Spin polarized calculations were performed and the results concern the systems in their more stable spin states. Spin quenching occurs for Rh atom, Pd2, Rh2 and PdRh complexes at the terrace and defective surfaces. The adsorption energies of the low spin states of spin quenched complexes are always greater than those of the high spin states. The metal-support and dimer-support interactions stabilize the low spin states of the adsorbed metals with respect to the isolated metals and dimers. Although the interaction of Pd, Rh, Pd2, Rh2 and PdRh particles with Fs sites is much stronger than the regular sites O2-, the adsorption of NO is stronger when the particular dimers are supported on an anionic site than on an Fs site of the MgO(001). The encountered variations in magnetic properties of the adsorbed species at MgO(001) surface are correlated with the energy gaps of the frontier orbitals. The results show that the spin state of adsorbed metal atoms on oxide supports and the role of precursor molecules on the magnetic and binding properties of complexes need to be explicitly taken into account.
Cite this paper: Aal, S. (2016) Effect of Surface Site on the Spin State for the Interaction of NO with Pd2, Rh2 and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces. Open Journal of Physical Chemistry, 6, 1-20. doi: 10.4236/ojpc.2016.61001.
References

[1]   Piccolo, L. and Henry, C.R. (2000) Reactivity of Metal Nanoclusters: Nitric Oxide Adsorption and CO+NO Reaction on Pd/MgO Model Catalysts. Applied Surface Science, 162-163, 670-678.
http://dx.doi.org/10.1016/S0169-4332(00)00267-1

[2]   Xu, C., Oh, W.S., Liu, G., Kim, D.Y. and Goodman, D.W. (1997) Characterization of Metal Clusters (Pd and Au) Supported on Various Metal Oxide Surfaces (MgO and TiO2). Journal of Vacuum Science & Technology A, 15, 1261.
http://dx.doi.org/10.1116/1.580604

[3]   Florez, E., Mondragón, F., Truong, T.N. and Fuentealba, P. (2007) Density Functional Theory Characterization of the Formation of Copper Clusters on Fs and Centers on a MgO Surface. Surface Science, 601, 656-664.
http://dx.doi.org/10.1016/j.susc.2006.10.040

[4]   Wang, Y., Florez, E., Mondragón, F. and Truong, T.N. (2006) Effects of Metal-Support Interactions on the Electronic Structures of Metal Atoms Adsorbed on the Perfect and Defective MgO(100) Surfaces. Surface Science, 600, 1703-1713.
http://dx.doi.org/10.1016/j.susc.2005.12.062

[5]   Giordano, L., Di Valentin, C., Pacchioni, G. and Goniakowski, J. (2005) Formation of Pd Dimers at Regular and Defect Sites of the MgO(100) Surface: Cluster Model Calculations. The Journal of Chemical Physics, 309, 41-47.

[6]   Inntam, C., Moskaleva, L.A., Neyman, K.M. and Nasluzov, V.A. (2006) Adsorption of Dimers and Trimers of Cu, Ag, and Au on Regular Sites and Oxygen Vacancies of the MgO(001) Surface: A Density Functional study Using Embedded Cluster Models. Applied Physics A, 82, 181-189.
http://dx.doi.org/10.1007/s00339-005-3352-8

[7]   Brune, H. (1998) Microscopic View of Epitaxial Metal Growth: Nucleation and Aggregation. Surface Science Reports, 31, 125-229.
http://dx.doi.org/10.1016/S0167-5729(99)80001-6

[8]   Cinquini, F., Di Valentin, C., Finazzi, E., Giordano, L. and Pacchioni, G. (2007) Theory of Oxides Surfaces, Interfaces and Supported Nano-Clusters. Theoretical Chemistry Accounts, 117, 827-845.
http://dx.doi.org/10.1007/s00214-006-0204-3

[9]   Fernandez, S., Markovits, A. and Minot, C. (2008) Adsorption of the First Row of Transition Metals on the Perfect and Defective MgO(100) Surface. Chemical Physics Letters, 463, 106-111.
http://dx.doi.org/10.1016/j.cplett.2008.08.053

[10]   Markovits, A., Paniagua, J.C., Lopez, N., Minot, C. and Illas, F. (2003) Adsorption Energy and Spin State of First-Row Transition Metals Adsorbed on MgO(100). Physical Review B, 67, 115417.
http://dx.doi.org/10.1103/PhysRevB.67.115417

[11]   Neyman, K.M., Innatam, C., Nasluzov, V.A., Kosarev, R. and Rosch, N. (2004) Adsorption of d-Metal Atoms on the Regular MgO(001) Surface: Density Functional Study of Cluster Models Embedded in an Elastic Polarizable Environment. Applied Physics A, 78, 823-828.
http://dx.doi.org/10.1007/s00339-003-2437-5

[12]   Markovits, A., Skalli, M.K., Minot, C., Pacchioni, G., Lopez, N. and Illas, F. (2001) The Competition between Chemical Bonding and Magnetism in the Adsorption of Atomic Ni on MgO(100). The Journal of Chemical Physics, 115, 8172.
http://dx.doi.org/10.1063/1.1407824

[13]   Sousa, C., de Graaf, C., Lopez, N., Harrison, N.M. and Illas, F. (2004) Ab Initio Theory of Magnetic Interactions at Surfaces. Journal of Physics: Condensed Matter, 16, S2557-S2574.
http://dx.doi.org/10.1088/0953-8984/16/26/027

[14]   Paulus, U.A., Endruschat, U., Feldmeyer, G.J., Schimidt, T.J., Bonnemann, H. and Behm, R.J. (2000) New PtRu Alloy Colloids as Precursors for Fuel Cell Catalysts. Journal of Catalysis, 195, 383-393.
http://dx.doi.org/10.1006/jcat.2000.2998

[15]   Jalili, S., Isfahani, A.Z. and Habibpour, R. (2012) Atomic Oxygen Adsorption on Au (100) and Bimetallic Au/M (M = Pt and Cu) Surfaces. Computational and Theoretical Chemistry, 989, 18-26.
http://dx.doi.org/10.1016/j.comptc.2012.02.033

[16]   Sicolo, S. and Pacchioni, G. (2008) Charging and Stabilization of Pd Atoms and Clusters on an Electron-Rich MgO Surface. Surface Science, 602, 2801-2807.
http://dx.doi.org/10.1016/j.susc.2008.07.005

[17]   Kukovecz, á., Pótári, G., Oszkó, A., Kónya, Z., Erdöhelyi, A. and Kiss, J. (2011) Probing the Interaction of Au, Rh and Bimetallic Au-Rh Clusters with the TiO2 Nanowire and Nanotube Support. Surface Science, 605, 1048-1055.
http://dx.doi.org/10.1016/j.susc.2011.03.003

[18]   Rassoul, M., Gaillard, F., Garbowski, E. and Primet, M. (2001) Synthesis and Characterisation of Bimetallic Pd-Rh/ Alumina Combustion Catalysts. Journal of Catalysis, 203, 232-242.
http://dx.doi.org/10.1006/jcat.2001.3328

[19]   Ferrari, A.M. (1999) Pd and Ag Dimers and Tetramers Adsorbed at the MgO(001) Surface: A Density Functional Study. Physical Chemistry Chemical Physics, 1, 4655-4661.
http://dx.doi.org/10.1039/a904813h

[20]   Shinkarenko, V.G., Anufrienko, V.F., Boreskov, G.K., Ione, K.G. and Yureva, T.M. (1975) Doklady Akademii Nauk SSSR, 223, 410.

[21]   Neyman, K.M. and Illas, F. (2005) Theoretical Aspects of Heterogeneous Catalysis: Applications of Density Functional Methods. Catalysis Today, 105, 2-16.
http://dx.doi.org/10.1016/j.cattod.2005.04.006

[22]   Nasluzov, V.A., Rivanenkov, V.V., Gordienko, A.B., Neyman, K.M., Birkenheuer, U. and Rösch, N. (2001) Cluster Embedding in an Elastic Polarizable Environment: Density Functional Study of Pd Atoms Adsorbed at Oxygen Vacancies of MgO(001). The Journal of Chemical Physics, 115, 8157.
http://dx.doi.org/10.1063/1.1407001

[23]   Matveev, A.V., Neyman, K.M., Yudanov, I.V. and Rösch, N. (1999) Adsorption of Transition Metal Atoms on Oxygen Vacancies and Regular Sites of the MgO(001) Surface. Surface Science, 426, 123-139.
http://dx.doi.org/10.1016/S0039-6028(99)00327-1

[24]   Berthier, G. (2001) Simulation of Ab Initio Results for Palladium and Rhodium Clusters by Tight-Binding Calculations. International Journal of Quantum Chemistry, 82, 26-33.
http://dx.doi.org/10.1002/1097-461X(2001)82:1<26::AID-QUA1018>3.0.CO;2-O

[25]   Lombardi, J.R. and Davis, B. (2002) Periodic Properties of Force Constants of Small Transition-Metal and Lanthanide Clusters. Chemical Reviews, 102, 2431-2460.
http://dx.doi.org/10.1021/cr010425j

[26]   Wu, Z.J. (2005) Theoretical Study of Transition Metal Dimer AuM (M = 3d, 4d, 5d Element). Chemical Physics Letters, 406, 24-28.
http://dx.doi.org/10.1016/j.cplett.2005.02.083

[27]   Wu, Z.J. (2004) Density Functional Study OF the Second Row Transition Metal Dimmers. Chemical Physics Letters, 383, 251-255.
http://dx.doi.org/10.1016/j.cplett.2003.11.023

[28]   Negreiros, F.R., Barcaro, G., Kuntová, Z., Rossi, G., Ferrando, R. and Fortunelli, A. (2011) Structures of AgPd Nanoclusters Adsorbed on MgO(100): A Computational Study. Surface Science, 605, 483-488.
http://dx.doi.org/10.1016/j.susc.2010.12.002

[29]   Wang, M.Y., Liu, X.J., Meng, J. and Wu, Z.J. (2007) Interaction of H2 with Transition Metal Homonuclear Dimers Cu2, Ag2, Au2 and Heteronuclear Dimers PdCu, PdAg and PdAu. Journal of Molecular Structure: THEOCHEM, 804, 47-55.
http://dx.doi.org/10.1016/j.theochem.2006.10.007

[30]   Gómez, T., Florez, E., Rodriguez, J.A. and Illas, F. (2010) Theoretical Analysis of the Adsorption of Late Transition-Metal Atoms on the (001) Surface of Early Transition-Metal Carbides. The Journal of Physical Chemistry C, 114, 1622-1626.
http://dx.doi.org/10.1021/jp910273z

[31]   Die, D., Kuang, X.Y., Guo, J.J. and Zheng, B.X. (2009) First-Principle Study of AunFe (n = 1–7) Clusters. Journal of Molecular Structure: THEOCHEM, 902, 54-58.
http://dx.doi.org/10.1016/j.theochem.2009.02.009

[32]   Chin, Y.H., King, D.L., Roh, H.S., Wang, Y. and Heald, S.M. (2006) Structure and Reactivity Investigations on Supported Bimetallic Au-Ni Catalysts Used for Hydrocarbon Steam Reforming. Journal of Catalysis, 244, 153-162.
http://dx.doi.org/10.1016/j.jcat.2006.08.016

[33]   Liu, F.L., Zhao, Y.F., Li, X.Y. and Hao, F.Y. (2007) Ab Initio Study of the Structure and Stability of MnTln (M = Cu, Ag, Au; n = 1, 2) Clusters. Journal of Molecular Structure: THEOCHEM, 809, 189-194.
http://dx.doi.org/10.1016/j.theochem.2007.01.018

[34]   Vesecky, S.M., Rainer, D.R. and Goodman, D.W. (1996) Basis for the Structure Sensitivity of the CO+NO Reaction on Palladium. Journal of Vacuum Science & Technology A, 14, 1457.
http://dx.doi.org/10.1116/1.579969

[35]   Rainer, D.R., Vesecky, S.M., Koranne, M., Oh, W.S. and Goodman, D.W. (1997) The CO+NO Reaction over Pd: A Combined Study Using Single-Crystal, Planar-Model-Supported, and High-Surface-Area Pd/Al2O3Catalysts. Journal of Catalysis, 167, 234-241.
http://dx.doi.org/10.1006/jcat.1997.1571

[36]   Viñes, F., Desikusumastuti, A., Staudt, T., Gorling, A., Libuda, J. and Neyman, K.N. (2008) A Combined Density-Functional and IRAS Study on the Interaction of NO with Pd Nanoparticles: Identifying New Adsorption Sites with Novel Properties. The Journal of Physical Chemistry C, 112, 16539-16549.
http://dx.doi.org/10.1021/jp804315c

[37]   Grybos, R., Benco, L., Bucko, T. and Hafner, J. (2009) Interaction of NO Molecules with Pd Clusters: Ab Initio Density-Functional Study. Journal of Computational Chemistry, 30, 1910-1922.
http://dx.doi.org/10.1002/jcc.21174

[38]   Abbet, S., Riedo, E., Brune, H., Heiz, U., Ferrari, A.-M., Giordano, L. and Pacchioni, G. (2001) Identification of Defect Sites on MgO(100) Thin Films by Decoration with Pd Atoms and Studying CO Adsorption Properties. Journal of the American Chemical Society, 123, 6172-6178.
http://dx.doi.org/10.1021/ja0157651

[39]   Mineva, T., Alexiev, V., Lacaze-Dufaure, C., Sicilia, E., Mijoule, C. and Russo, N. (2009) Periodic Density Functional Study of Rh and Pd Interaction with the (100)MgO Surface. Journal of Molecular Structure: THEOCHEM, 903, 59-66.
http://dx.doi.org/10.1016/j.theochem.2009.01.025

[40]   Lopez, N. and Illas, F. (1998) Ab Initio Modeling of the Metal-Support Interface: The Interaction of Ni, Pd, and Pt on MgO(100). The Journal of Physical Chemistry B, 102, 1430-1436.
http://dx.doi.org/10.1021/jp972626q

[41]   D’Ercole, A., Giamello, E. and Pisani, C. (1999) Embedded-Cluster Study of Hydrogen Interaction with an Oxygen Vacancy at the Magnesium Oxide Surface. The Journal of Physical Chemistry B, 103, 3872-3876.
http://dx.doi.org/10.1021/jp990117d

[42]   Abdel Halim, W.S., Abdel Aal, S. and Shalabi, A.S. (2008) CO Adsorption on Pd Atoms Deposited on MgO, CaO, SrO and BaO Surfaces: Density Functional Calculations. Thin Solid Films, 516, 4360-4365.
http://dx.doi.org/10.1016/j.tsf.2008.01.009

[43]   Becke, A.D. (1993) Density-Functional Thermochemistry. III. The Role of Exact Exchange. The Journal of Chemical Physics, 98, 5648.
http://dx.doi.org/10.1063/1.464913

[44]   Lee, C., Yang, W. and Parr, R.G. (1988) Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density. Physical Review B, 37, 785-789.
http://dx.doi.org/10.1103/PhysRevB.37.785

[45]   Lopez, N., Illas, F., Rösch, N. and Pacchioni, G. (1999) Adhesion Energy of Cu Atoms on the MgO(001) Surface. The Journal of Chemical Physics, 110, 4873.
http://dx.doi.org/10.1063/1.478373

[46]   Moreira, I.P.R., Illas, F. and Martin, R.L. (2002) Effect of Fock Exchange on the Electronic Structure and Magnetic Coupling in NiO. Physical Review B, 65, Article ID: 155102.
http://dx.doi.org/10.1103/PhysRevB.65.155102

[47]   Siegbahn, P.E. and Crabtree, R.H. (1997) Mechanism of C-H Activation by Diiron Methane Monooxygenases: Quantum Chemical Studies. Journal of the American Chemical Society, 119, 3103-3113.
http://dx.doi.org/10.1021/ja963939m

[48]   Illas, F., Moreira, I.P.R., Graaf, C. and Barone, V. (2000) Magnetic Coupling in Biradicals, Binuclear Complexes and Wide-Gap Insulators: A Survey of Ab Initio Wave Function and Density Functional Theory Approaches. Theoretical Chemistry Accounts, 104, 265-272.
http://dx.doi.org/10.1007/s002140000133

[49]   Stevens, W., Krauss, M., Basch, H. and Jasien, P.G. (1992) Relativistic Compact Effective Potentials and Efficient, Shared-Exponent Basis Sets for the Third-, Fourth-, and Fifth-Row Atoms. Canadian Journal of Chemistry, 70, 612-630.
http://dx.doi.org/10.1139/v92-085

[50]   Cundari, T.R. and Stevens, W.J. (1993) Effective Core Potential Methods for the Lanthanides. The Journal of Chemical Physics, 98, 5555.
http://dx.doi.org/10.1063/1.464902

[51]   Larsen, G. (2000) A Performance Comparison between the CEP Effective Core Potential/Triple-Split Basis Set Approach and an All-Electron Computational Method with Emphasis on Small Ti and V Alkoxide Complexes. Canadian Journal of Chemistry, 78, 206-211.
http://dx.doi.org/10.1139/v99-225

[52]   Henrich, V.E. and Cox, P.A. (1994) The Surface Science of Metal Oxides. Cambridge University Press, Cambridge.

[53]   Grimes, R.W., Catlow, C.R.A. and Stoneham, A.M. (1989) Quantum-Mechanical Cluster Calculations and the Mott-Littleton Methodology. Journal of the Chemical Society, Faraday Transactions II: Molecular and Chemical Physics, 85, 485-495.
http://dx.doi.org/10.1039/f29898500485

[54]   Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., et al. (1998) Gaussian 98. Gaussian Inc., Pittsburgh.

[55]   Fuente, S.A., Ferullo, R.M., Domancich, N.F. and Castellani, N.J. (2011) Interaction of NO with Au Nanoparticles Supported on (100) Terraces and Topological Defects of MgO. Surface Science, 605, 81-88.
http://dx.doi.org/10.1016/j.susc.2010.10.003

[56]   Giordano, L. and Pacchioni, G. (2005) Pd Nanoclusters at the MgO(100) Surface. Surface Science, 575, 197-209.
http://dx.doi.org/10.1016/j.susc.2004.11.024

[57]   Silvia, A., Patricia, G., Ferullo, M. and Castellani, J. (2008) Adsorption of NO on Au Atoms and Dimers Supported on MgO(100): DFT Studies. Surface Science, 602, 1669-1676.
http://dx.doi.org/10.1016/j.susc.2008.02.037

[58]   Yulikov, M., Sterrer, M., Heyde, M., Rust, H.-P., Risse, T., Freund, H.-J., Pacchioni, G. and Scagnelli, A. (2006) Binding of Single Gold Atoms on Thin MgO(001) Films. Physical Review Letters, 96, Article ID: 146804.
http://dx.doi.org/10.1103/PhysRevLett.96.146804

[59]   Moseler, M., Häkkinen, H. and Landman, U. (2002) Supported Magnetic Nanoclusters: Soft Landing of Pd Clusters on a MgO Surface. Physical Review Letters, 89, Article ID: 176103.
http://dx.doi.org/10.1103/PhysRevLett.89.176103

[60]   Xu, L., Henkelman, G., Campbell, C.T. and Jónsson, H. (2006) Pd Diffusion on MgO(100): The Role of Defects and Small Cluster Mobility. Surface Science, 600, 1351-1362.
http://dx.doi.org/10.1016/j.susc.2006.01.034

[61]   Stirling, A., Gunji, I., Endow, A., Oumi, Y., Kubo, M. and Miyamoto, A. (1995) Γ-Point Density Functional Calculations on Theadsorption of Rhodium and Palladium Particles on MgO(001) Surface and Their Reactivity. Journal of the Chemical Society, Faraday Transactions, 93, 1175-1178.
http://dx.doi.org/10.1039/a604388g

[62]   Giordano, L., Vitto, A.D., Pacchioni, G. and Ferrari, A.M. (2003) CO Adsorption on Rh, Pd and Ag Atoms Deposited on the MgO Surface: A Comparative Ab Initio Study. Surface Science, 540, 63-75.
http://dx.doi.org/10.1016/S0039-6028(03)00737-4

[63]   Reed, A., Weinstock, R.B. and Weindhold, F. (1985) Natural Population Analysis. The Journal of Chemical Physics, 83, 735.
http://dx.doi.org/10.1063/1.449486

[64]   Zhao, S., Ren, Y., Ren, Y., Wang, J. and Yin, W. (2011) Density Functional Study of NO Binding on Small AgnPdm (n + m ≤ 5) Clusters. Computational and Theoretical Chemistry, 964, 298-303.
http://dx.doi.org/10.1016/j.comptc.2011.01.009

[65]   Dufaurea, C., Roques, J., Mijoule, C., Sicilia, E., Russo, N., Alexiev, V. and Mineva, T. (2011) A DFT Study of the NO Adsorption on Pdn (n = 1 - 4) Clusters. Journal of Molecular Catalysis A: Chemical, 341, 28-34.
http://dx.doi.org/10.1016/j.molcata.2011.03.020

[66]   Giordano, L., Valentin, C.D., Goniakowski, J. and Pacchioni, G. (2004) Nucleation of Pd Dimers at Defect Sites of the MgO(100) Surface. Physical Review Letters, 92, Article ID: 096105.
http://dx.doi.org/10.1103/PhysRevLett.92.096105

[67]   Zhang, W., Ge, Q. and Wang, L. (2003) Structure Effects on the Energetic, Electronic, and Magnetic Properties of Palladium Nanoparticles. The Journal of Chemical Physics, 118, 5793.
http://dx.doi.org/10.1063/1.1557179

[68]   Kumar, V. and Kawazoe, Y. (2002) Icosahedral Growth, Magnetic Behavior, and Adsorbate-Induced Metal-Nonmetal Transition in Palladium Clusters. Physical Review B, 66, Article ID: 144413.
http://dx.doi.org/10.1103/PhysRevB.66.144413

[69]   Yang, J.X., Cheng, F.W. and Guo, J.J. (2010) Density Functional Study of AunRh (n=1–8) Clusters. Physica B: Condensed Matter, 405, 4892-4896.
http://dx.doi.org/10.1016/j.physb.2010.09.029

[70]   Bogicevic, A. and Jennison, D.R. (2002) Effect of Oxide Vacancies on Metal Island Nucleation. Surface Science, 515, L481-L486.
http://dx.doi.org/10.1016/S0039-6028(02)02024-1

[71]   Efremenko, I. (2001) Implication of Palladium Geometric and Electronic Structures to Hydrogen Activation on Bulk Surfaces and Clusters. Journal of Molecular Catalysis A: Chemical, 173, 19-59.
http://dx.doi.org/10.1016/S1381-1169(01)00144-3

[72]   Piccolo, L. and Henry, C.R. (2001) NO-CO Reaction Kinetics on Pd/MgO Model Catalysts: Morphology and Support Effects. Journal of Molecular Catalysis A: Chemical, 167, 181-190.
http://dx.doi.org/10.1016/S1381-1169(00)00505-7

[73]   Yamaguchi, A. and Iglesia, E. (2010) Catalytic Activation and Reforming of Methane on Supported Palladium Clusters. Journal of Catalysis, 274, 52-63.
http://dx.doi.org/10.1016/j.jcat.2010.06.001

[74]   Ramsier, R.D., Gao, H.N.Q., Lee, K.W., Nooji, O.W., Lefferts, L. and Yates, J.T. (1994) NO Adsorption and Thermal Behavior on Pd Surfaces. A Detailed Comparative Study. Surface Science, 320, 209-237.
http://dx.doi.org/10.1016/0039-6028(94)90310-7

[75]   Tsai, M.H. and Hass, K.C. (1995) First-Principles Studies of NO Chemisorption on Rhodium, Palladium, and Platinum Surfaces. Physical Review B, 51, Article ID: 14616.
http://dx.doi.org/10.1103/PhysRevB.51.14616

[76]   Pacchioni, G. (1993) Physisorbed and Chemisorbed CO2 at Surface and Step Sites of the MgO(100) Surface. Surface Science, 281, 207-219.
http://dx.doi.org/10.1016/0039-6028(93)90869-L

[77]   Florez, E., Fuentealba, P. and Mondragón, F. (2008) Chemical Reactivity of Oxygen Vacancies on the MgO Surface: Reactions with CO2, NO2 and Metals. Catalysis Today, 133, 216-222.
http://dx.doi.org/10.1016/j.cattod.2007.12.087

[78]   Sterrer, M., Yulikov, M., Risse, T., Freund, H.J., Carrasco, J., Illas, F., Valentin, C.D., Giordano, L., Pacchioni, G., Risse, T. and Freund, H.J. (2006) When the Reporter Induces the Effect: Unusual IR Spectra of CO on Au1/MgO(001)/ Mo(001). Angewandte Chemie International Edition, 45, 2633-2635.
http://dx.doi.org/10.1002/anie.200504473

[79]   Grönbeck, H. and Broqvist, P. (2003) CO-Induced Modification of the Metal/MgO(100) Interaction. The Journal of Physical Chemistry B, 107, 12239-12243.

[80]   Abbeta, S., Heizb, U., Ferraric, A.M., Giordanod, L., Valentin, C.D. and Pacchioni, G. (2001) Nano-Assembled Pd Catalysts on MgO Thin Films. Thin Solid Films, 400, 37-42.
http://dx.doi.org/10.1016/S0040-6090(01)01444-4

[81]   Abdel Halim, W.S., Assem, M.M., Shalabi, A.S. and Soliman, K.A. (2009) CO Adsorption on Ni, Pd, Cu and Ag Deposited on MgO, CaO, SrO and BaO: Density Functional Calculations. Applied Surface Science, 255, 7547-7555.
http://dx.doi.org/10.1016/j.apsusc.2009.04.026

[82]   Shalabi, A.S., Nour, E.M. and Abdel Halim, W.S. (2000) Characterization of van der Waals Interaction Potentials D4h and Td Configurations of He4. International Journal of Quantum Chemistry, 76, 10-22.
http://dx.doi.org/10.1002/(SICI)1097-461X(2000)76:1<10::AID-QUA2>3.0.CO;2-1

 
 
Top