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Volumn 1071, Issue , 2015, Pages 9-17

Insight into the structural and electronic properties of Pd55-nNin (n=0-55) clusters: A density functional theory study

Author keywords

D band center; Density functional theory; Pd55 nNin clusters; Structural properties

Indexed keywords


EID: 84941279197     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2015.08.010     Document Type: Article
Times cited : (20)

References (43)
  • 2
    • 85013907898 scopus 로고    scopus 로고
    • Nanoalloys: from theory to applications of alloy clusters and nanoparticles
    • Ferrando R., Jellinek J., Johnston R.L. Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem. Rev. 2008, 108:845-910.
    • (2008) Chem. Rev. , vol.108 , pp. 845-910
    • Ferrando, R.1    Jellinek, J.2    Johnston, R.L.3
  • 3
    • 33845555621 scopus 로고
    • Unsupported small metal particles: preparation, reactivity, and characterization
    • Davis S.C., Klabunde K.J. Unsupported small metal particles: preparation, reactivity, and characterization. Chem. Rev. 1982, 82:153-208.
    • (1982) Chem. Rev. , vol.82 , pp. 153-208
    • Davis, S.C.1    Klabunde, K.J.2
  • 4
    • 0037911022 scopus 로고
    • Chemical catalysis by colloids and clusters
    • Lewis L.N. Chemical catalysis by colloids and clusters. Chem. Rev. 1993, 93:2693-2730.
    • (1993) Chem. Rev. , vol.93 , pp. 2693-2730
    • Lewis, L.N.1
  • 5
    • 34347265723 scopus 로고    scopus 로고
    • Hydrogen chemisorption on supported platinum, gold, and platinum-gold-alloy catalysts
    • Bus E., van Bokhoven J.A. Hydrogen chemisorption on supported platinum, gold, and platinum-gold-alloy catalysts. Phys. Chem. Chem. Phys. 2007, 9:2894-2902.
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 2894-2902
    • Bus, E.1    van Bokhoven, J.A.2
  • 7
    • 80052180547 scopus 로고    scopus 로고
    • Nickel-palladium nanoparticle catalyzed hydrogen generation from hydrous hydrazine for chemical hydrogen storage
    • Singh S.K., Iizuka Y., Xu Q. Nickel-palladium nanoparticle catalyzed hydrogen generation from hydrous hydrazine for chemical hydrogen storage. Int. J. Hydrogen Energy 2011, 36:11794-11801.
    • (2011) Int. J. Hydrogen Energy , vol.36 , pp. 11794-11801
    • Singh, S.K.1    Iizuka, Y.2    Xu, Q.3
  • 9
    • 84864209760 scopus 로고    scopus 로고
    • Enhanced hydrogenation activity of nano-sized Pd-Ni bimetal particles on Ti-containing mesoporous silica prepared by a photo-assisted deposition method
    • Fuku K., Sakano T., Kamegawa T., Mori K., Yamashita H. Enhanced hydrogenation activity of nano-sized Pd-Ni bimetal particles on Ti-containing mesoporous silica prepared by a photo-assisted deposition method. J. Mater. Chem. 2012, 22:16243-16247.
    • (2012) J. Mater. Chem. , vol.22 , pp. 16243-16247
    • Fuku, K.1    Sakano, T.2    Kamegawa, T.3    Mori, K.4    Yamashita, H.5
  • 10
    • 84882269903 scopus 로고    scopus 로고
    • p clusters (X=Pd, Pt): a density-functional-theoretic study
    • p clusters (X=Pd, Pt): a density-functional-theoretic study. J. Appl. Phys. 2013, 114:054311.
    • (2013) J. Appl. Phys. , vol.114 , pp. 054311
    • Aguilera-Granja, F.1    Gallego, L.J.2
  • 11
    • 84873316623 scopus 로고    scopus 로고
    • A density functional theory study of CO oxidation on Pd-Ni alloy with sandwich structure
    • Lim F.C.H., Zhang J., Jin H., Sullivan M.B., Wu P. A density functional theory study of CO oxidation on Pd-Ni alloy with sandwich structure. Appl. Catal. A: Gen. 2013, 451:79-85.
    • (2013) Appl. Catal. A: Gen. , vol.451 , pp. 79-85
    • Lim, F.C.H.1    Zhang, J.2    Jin, H.3    Sullivan, M.B.4    Wu, P.5
  • 13
    • 80053911878 scopus 로고    scopus 로고
    • Orbital interaction and local stability of Ni substituted Pd nanoalloys
    • Chutia A., Tokuyama M. Orbital interaction and local stability of Ni substituted Pd nanoalloys. Chem. Phys. Lett. 2011, 515:96-101.
    • (2011) Chem. Phys. Lett. , vol.515 , pp. 96-101
    • Chutia, A.1    Tokuyama, M.2
  • 15
    • 2942530572 scopus 로고    scopus 로고
    • Structure and stability of copper clusters: a tight-binding molecular dynamics study
    • Kabir M., Mookerjee A., Bhattacharya A.K. Structure and stability of copper clusters: a tight-binding molecular dynamics study. Phys. Rev. A 2004, 69:043203.
    • (2004) Phys. Rev. A , vol.69 , pp. 043203
    • Kabir, M.1    Mookerjee, A.2    Bhattacharya, A.K.3
  • 16
    • 71649115538 scopus 로고    scopus 로고
    • Modelling catalyst surfaces using DFT cluster calculations
    • Czekaj I., Wambach J., Kröcher O. Modelling catalyst surfaces using DFT cluster calculations. Int. J. Mol. Sci. 2009, 10:4310-4329.
    • (2009) Int. J. Mol. Sci. , vol.10 , pp. 4310-4329
    • Czekaj, I.1    Wambach, J.2    Kröcher, O.3
  • 17
    • 84894110228 scopus 로고    scopus 로고
    • Adsorbed oxygen-induced cluster reconstruction on core-shell Ni@Pt and Pt clusters
    • Oemry F., Nakanishi H., Kasai H., Maekawa H., Osumi K., Sato K. Adsorbed oxygen-induced cluster reconstruction on core-shell Ni@Pt and Pt clusters. J. Alloys Compd. 2014, 594:93-101.
    • (2014) J. Alloys Compd. , vol.594 , pp. 93-101
    • Oemry, F.1    Nakanishi, H.2    Kasai, H.3    Maekawa, H.4    Osumi, K.5    Sato, K.6
  • 18
    • 15344345714 scopus 로고    scopus 로고
    • Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
    • VandeVondele J., Krack M., Mohamed F., Parrinello M., Chassaing T., Hutter J. Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 2005, 167:103-128.
    • (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
    • VandeVondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 19
    • 0000620023 scopus 로고    scopus 로고
    • A hybrid Gaussian and plane wave density functional scheme
    • Lippert G., Hutter J., Parrinello M. A hybrid Gaussian and plane wave density functional scheme. Mol. Phys. 1997, 92:477-488.
    • (1997) Mol. Phys. , vol.92 , pp. 477-488
    • Lippert, G.1    Hutter, J.2    Parrinello, M.3
  • 20
    • 2842565972 scopus 로고    scopus 로고
    • Generalized gradient approximation for the exchange-correlation hole of a many-electron system
    • Perdew J.P., Burke K., Wang Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 1996, 54:16533.
    • (1996) Phys. Rev. B , vol.54 , pp. 16533
    • Perdew, J.P.1    Burke, K.2    Wang, Y.3
  • 21
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
    • VandeVondele J., Hutter J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 2007, 127:114105.
    • (2007) J. Chem. Phys. , vol.127 , pp. 114105
    • VandeVondele, J.1    Hutter, J.2
  • 22
    • 0000160164 scopus 로고    scopus 로고
    • Separable dual-space Gaussian pseudopotentials
    • Goedecker S., Teter M., Hutter J. Separable dual-space Gaussian pseudopotentials. Phys. Rev. B 1996, 54:1703.
    • (1996) Phys. Rev. B , vol.54 , pp. 1703
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 23
    • 0000083717 scopus 로고    scopus 로고
    • Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
    • Hartwigsen C., Goedecker S., Hutter J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B 1998, 58:3641.
    • (1998) Phys. Rev. B , vol.58 , pp. 3641
    • Hartwigsen, C.1    Goedecker, S.2    Hutter, J.3
  • 24
    • 70349617687 scopus 로고    scopus 로고
    • Predicted trends of core-shell preferences for 132 late transition-metal binary-alloy nanoparticles
    • Wang L.L., Johnson D.D. Predicted trends of core-shell preferences for 132 late transition-metal binary-alloy nanoparticles. J. Am. Chem. Soc. 2009, 131:14023-14029.
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 14023-14029
    • Wang, L.L.1    Johnson, D.D.2
  • 25
    • 84905487408 scopus 로고    scopus 로고
    • Probing ultrathin one-dimensional Pd-Ni nanostructures as oxygen reduction reaction catalysts
    • Liu H., Koenigsmann C., Adzic R.R., Wong S.S. Probing ultrathin one-dimensional Pd-Ni nanostructures as oxygen reduction reaction catalysts. ACS Catal. 2014, 4:2544-2555.
    • (2014) ACS Catal. , vol.4 , pp. 2544-2555
    • Liu, H.1    Koenigsmann, C.2    Adzic, R.R.3    Wong, S.S.4
  • 28
    • 84855245346 scopus 로고    scopus 로고
    • 55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption
    • 55 nanocluster: a density functional theory study of the binding energy of nickel and ethylene adsorption. Turk. J. Chem. 2012, 36:55-67.
    • (2012) Turk. J. Chem. , vol.36 , pp. 55-67
    • Yilmazer, N.D.1    Fellah, M.F.2    Önal, I.3
  • 29
    • 33644974570 scopus 로고    scopus 로고
    • Characterization of core-shell type and alloy Ag/Au bimetallic clusters by using extended X-ray absorption fine structure spectroscopy
    • Chen H.M., Liu R.S., Jang L.Y., Lee J.F., Hu S.F. Characterization of core-shell type and alloy Ag/Au bimetallic clusters by using extended X-ray absorption fine structure spectroscopy. Chem. Phys. Lett. 2006, 421:118-123.
    • (2006) Chem. Phys. Lett. , vol.421 , pp. 118-123
    • Chen, H.M.1    Liu, R.S.2    Jang, L.Y.3    Lee, J.F.4    Hu, S.F.5
  • 30
    • 36949024254 scopus 로고    scopus 로고
    • Solving the 3D structure of metal nanoparticles
    • Frenkel A. Solving the 3D structure of metal nanoparticles. Z. Kristallogr. 2007, 222:605-611.
    • (2007) Z. Kristallogr. , vol.222 , pp. 605-611
    • Frenkel, A.1
  • 31
    • 39849091849 scopus 로고    scopus 로고
    • Structural rearrangement of bimetallic alloy PdAu nanoparticles within dendrimer templates to yield core/shell configurations
    • Knecht M.R., Weir M.G., Frenkel A.I., Crooks R.M. Structural rearrangement of bimetallic alloy PdAu nanoparticles within dendrimer templates to yield core/shell configurations. Chem. Mater. 2008, 20:1019-1028.
    • (2008) Chem. Mater. , vol.20 , pp. 1019-1028
    • Knecht, M.R.1    Weir, M.G.2    Frenkel, A.I.3    Crooks, R.M.4
  • 33
    • 0000614498 scopus 로고    scopus 로고
    • Periodic density functional LDA and GGA study of CO adsorption at the (001) surface of MgO
    • Snyder J.A., Alfonso D.R., Jaffe J.E., Lin Z., Hess A.C., Gutowski M. Periodic density functional LDA and GGA study of CO adsorption at the (001) surface of MgO. J. Phys. Chem. B 2000, 104:4717-4722.
    • (2000) J. Phys. Chem. B , vol.104 , pp. 4717-4722
    • Snyder, J.A.1    Alfonso, D.R.2    Jaffe, J.E.3    Lin, Z.4    Hess, A.C.5    Gutowski, M.6
  • 34
    • 84933039357 scopus 로고    scopus 로고
    • Selectivity of Ni-based surface alloys toward hydrazine adsorption: a DFT study with van der Waals interactions
    • He Y.B., Jia J.F., Wu H.S. Selectivity of Ni-based surface alloys toward hydrazine adsorption: a DFT study with van der Waals interactions. Appl. Surf. Sci. 2015, 339:36-45.
    • (2015) Appl. Surf. Sci. , vol.339 , pp. 36-45
    • He, Y.B.1    Jia, J.F.2    Wu, H.S.3
  • 35
    • 84906234518 scopus 로고    scopus 로고
    • Composition regulation of bimetallic RuPd catalysts supported on porous alumina spheres for selective hydrogenation
    • Chen J., Liu X., Zhang F. Composition regulation of bimetallic RuPd catalysts supported on porous alumina spheres for selective hydrogenation. Chem. Eng. J. 2015, 259:43-52.
    • (2015) Chem. Eng. J. , vol.259 , pp. 43-52
    • Chen, J.1    Liu, X.2    Zhang, F.3
  • 36
    • 27144530724 scopus 로고    scopus 로고
    • Understanding the effect of steps, strain, poisons, and alloying: methane activation on Ni surfaces
    • Abild-Pedersen F., Greeley J., Nørskov J.K. Understanding the effect of steps, strain, poisons, and alloying: methane activation on Ni surfaces. Catal. Lett. 2005, 105:9-13.
    • (2005) Catal. Lett. , vol.105 , pp. 9-13
    • Abild-Pedersen, F.1    Greeley, J.2    Nørskov, J.K.3
  • 37
    • 34848883361 scopus 로고    scopus 로고
    • Intrinsic reactivity of gold nanoparticles: classical, semi-empirical and DFT studies
    • Phala N.S., van Steen E. Intrinsic reactivity of gold nanoparticles: classical, semi-empirical and DFT studies. Gold. Bull. 2007, 40:150-153.
    • (2007) Gold. Bull. , vol.40 , pp. 150-153
    • Phala, N.S.1    van Steen, E.2
  • 38
    • 80055030632 scopus 로고    scopus 로고
    • The d-band structure of Pt nanoclusters correlated with the catalytic activity for an oxygen reduction reaction
    • Toyoda E., Jinnouchi R., Hatanaka T., Morimoto Y., Mitsuhara K., Visikovskiy A., Kido Y. The d-band structure of Pt nanoclusters correlated with the catalytic activity for an oxygen reduction reaction. J. Phys. Chem. C 2011, 115:21236-21240.
    • (2011) J. Phys. Chem. C , vol.115 , pp. 21236-21240
    • Toyoda, E.1    Jinnouchi, R.2    Hatanaka, T.3    Morimoto, Y.4    Mitsuhara, K.5    Visikovskiy, A.6    Kido, Y.7
  • 39
    • 2942640180 scopus 로고    scopus 로고
    • Modification of the surface electronic and chemical properties of Pt (111) by subsurface 3d transition metals
    • Kitchin J.R., Nørskov J.K., Barteau M.A., Chen J.G. Modification of the surface electronic and chemical properties of Pt (111) by subsurface 3d transition metals. J. Chem. Phys. 2004, 120:10240-10246.
    • (2004) J. Chem. Phys. , vol.120 , pp. 10240-10246
    • Kitchin, J.R.1    Nørskov, J.K.2    Barteau, M.A.3    Chen, J.G.4
  • 40
    • 13444307808 scopus 로고    scopus 로고
    • Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces
    • Kitchin J.R., Nørskov J.K., Barteau M.A., Chen J.G. Role of strain and ligand effects in the modification of the electronic and chemical properties of bimetallic surfaces. Phys. Rev. Lett. 2004, 93:156801.
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 156801
    • Kitchin, J.R.1    Nørskov, J.K.2    Barteau, M.A.3    Chen, J.G.4
  • 41
    • 84870693250 scopus 로고    scopus 로고
    • Structure-property-activity correlations of Pt-bimetallic nanoparticles: a theoretical study
    • Jia Q., Segre C.U., Ramaker D., Caldwell K., Trahan M., Mukerjee S. Structure-property-activity correlations of Pt-bimetallic nanoparticles: a theoretical study. Electrochim. Acta 2013, 88:604-613.
    • (2013) Electrochim. Acta , vol.88 , pp. 604-613
    • Jia, Q.1    Segre, C.U.2    Ramaker, D.3    Caldwell, K.4    Trahan, M.5    Mukerjee, S.6
  • 43
    • 17044377152 scopus 로고    scopus 로고
    • Tuning reaction rates by lateral strain in a palladium monolayer
    • Kibler L.A., El-Aziz A.M., Hoyer R., Kolb D.M. Tuning reaction rates by lateral strain in a palladium monolayer. Angew. Chem. Int. Ed. 2005, 44:2080-2084.
    • (2005) Angew. Chem. Int. Ed. , vol.44 , pp. 2080-2084
    • Kibler, L.A.1    El-Aziz, A.M.2    Hoyer, R.3    Kolb, D.M.4


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