메뉴 건너뛰기




Volumn 1009, Issue , 2013, Pages 8-16

CO2 adsorption and activation over medium sized Cun (n=7, 13 and 19) clusters: A density functional study

Author keywords

Adsorption; Carbon dioxide; Cluster; Copper; DFT; PW91

Indexed keywords


EID: 84873114998     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.12.010     Document Type: Article
Times cited : (42)

References (57)
  • 1
    • 0038967617 scopus 로고
    • The chemistry of metal carbonato and carbon dioxide complexes
    • Palmer D.A., Van Eldik R. The chemistry of metal carbonato and carbon dioxide complexes. Chem. Rev. 1983, 83:651-731.
    • (1983) Chem. Rev. , vol.83 , pp. 651-731
    • Palmer, D.A.1    Van Eldik, R.2
  • 2
    • 18844423911 scopus 로고
    • The activation of carbon dioxide by metal complexes
    • Darensbourg D.J., Radaroski R.A. The activation of carbon dioxide by metal complexes. Adv. Organomet. Chem. 1983, 22:129-168.
    • (1983) Adv. Organomet. Chem. , vol.22 , pp. 129-168
    • Darensbourg, D.J.1    Radaroski, R.A.2
  • 3
    • 0005463563 scopus 로고
    • Photoelectron spectroscopy of metal cluster anions: Cun-, Agn-, and Aun-
    • Ho J., Ervin K.M., Lineberger W.C. Photoelectron spectroscopy of metal cluster anions: Cun-, Agn-, and Aun-. J. Chem. Phys. 1990, 93:6987-7002.
    • (1990) J. Chem. Phys. , vol.93 , pp. 6987-7002
    • Ho, J.1    Ervin, K.M.2    Lineberger, W.C.3
  • 5
    • 0342726388 scopus 로고
    • Electronic shell structure in the ionization potentials of copper clusters
    • Knickelbein M.B. Electronic shell structure in the ionization potentials of copper clusters. Chem. Phys. Lett. 1992, 192:129-134.
    • (1992) Chem. Phys. Lett. , vol.192 , pp. 129-134
    • Knickelbein, M.B.1
  • 6
    • 0037103721 scopus 로고    scopus 로고
    • Characterization of copper clusters through the use of density functional theory reactivity descriptors
    • Jaque P., Toro-Labbé A. Characterization of copper clusters through the use of density functional theory reactivity descriptors. J. Chem. Phys. 2002, 117:3208-3218.
    • (2002) J. Chem. Phys. , vol.117 , pp. 3208-3218
    • Jaque, P.1    Toro-Labbé, A.2
  • 7
    • 0001108282 scopus 로고
    • Calculations of hydrogen chemisorption energies on optimized copper clusters
    • Triguero L., Wahlgren U., Boussard P., Siegbahn P. Calculations of hydrogen chemisorption energies on optimized copper clusters. Chem. Phys. Lett. 1995, 237:550-559.
    • (1995) Chem. Phys. Lett. , vol.237 , pp. 550-559
    • Triguero, L.1    Wahlgren, U.2    Boussard, P.3    Siegbahn, P.4
  • 9
    • 0002378616 scopus 로고    scopus 로고
    • Orientational correlation functions and polarization selectivity for nonlinear spectroscopy of isotropic media. I. Third order
    • Tokmakoff A. Orientational correlation functions and polarization selectivity for nonlinear spectroscopy of isotropic media. I. Third order. J. Chem. Phys. 1996, 105:1-12.
    • (1996) J. Chem. Phys. , vol.105 , pp. 1-12
    • Tokmakoff, A.1
  • 10
    • 0001027481 scopus 로고
    • Structural and electronic properties of small copper clusters: a first principles study
    • Massobrio C., Pasquarello A., Car R. Structural and electronic properties of small copper clusters: a first principles study. Chem. Phys. Lett. 1995, 238:215-221.
    • (1995) Chem. Phys. Lett. , vol.238 , pp. 215-221
    • Massobrio, C.1    Pasquarello, A.2    Car, R.3
  • 11
    • 11244318247 scopus 로고    scopus 로고
    • Trends in the structure and bonding of noble metal clusters
    • Fernández E.M., Soler J.M., Garzón I.L., Balbás L.C. Trends in the structure and bonding of noble metal clusters. Phys. Rev. B 2004, 70:165403-1-165403-14.
    • (2004) Phys. Rev. B , vol.70 , pp. 1654031-16540314
    • Fernández, E.M.1    Soler, J.M.2    Garzón, I.L.3    Balbás, L.C.4
  • 13
    • 18144373147 scopus 로고    scopus 로고
    • Evolution of small copper clusters and dissociative chemisorption of hydrogen
    • Guvelioglu G.H., Ma P., He X., Forrey R.C., Cheng H. Evolution of small copper clusters and dissociative chemisorption of hydrogen. Phys. Rev. Lett. 2005, 94:026103-1-026103-4.
    • (2005) Phys. Rev. Lett. , vol.94 , pp. 0261031-0261034
    • Guvelioglu, G.H.1    Ma, P.2    He, X.3    Forrey, R.C.4    Cheng, H.5
  • 14
    • 33646264573 scopus 로고    scopus 로고
    • Rate constants for dissociative chemisorption of hydrogen molecules on copper clusters
    • Forrey R.C., Guvelioglu G.H., Ma P., He X., Cheng H. Rate constants for dissociative chemisorption of hydrogen molecules on copper clusters. Phys. Rev. B 2006, 73:155437-1-155437-9.
    • (2006) Phys. Rev. B , vol.73 , pp. 1554371-1554379
    • Forrey, R.C.1    Guvelioglu, G.H.2    Ma, P.3    He, X.4    Cheng, H.5
  • 15
    • 25444433290 scopus 로고    scopus 로고
    • Size-specific reactions of copper cluster ions with a methanol molecule
    • Ichihashi M., Corbett C.A., Hanmura T., Lisy J.M., Kondow T. Size-specific reactions of copper cluster ions with a methanol molecule. J. Phys. Chem. A 2005, 109:7872-7880.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 7872-7880
    • Ichihashi, M.1    Corbett, C.A.2    Hanmura, T.3    Lisy, J.M.4    Kondow, T.5
  • 16
    • 24944467333 scopus 로고    scopus 로고
    • Theoretical study of the interaction of molecular oxygen with copper clusters
    • Florez E., Tiznado W., Mondragon F., Fuentealba P. Theoretical study of the interaction of molecular oxygen with copper clusters. J. Phys. Chem. A 2005, 109:7815-7821.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 7815-7821
    • Florez, E.1    Tiznado, W.2    Mondragon, F.3    Fuentealba, P.4
  • 17
    • 0031592901 scopus 로고    scopus 로고
    • 2 adsorption on the (100) face of Cu (9,4, and 1) cluster model
    • 2 adsorption on the (100) face of Cu (9,4, and 1) cluster model. Chem. Phys. Lett. 1997, 278:238-244.
    • (1997) Chem. Phys. Lett. , vol.278 , pp. 238-244
    • Au, C.T.1    Chen, M.D.2
  • 19
    • 0035335005 scopus 로고    scopus 로고
    • Adsorption state of dimethyl disulfide on Au (111): evidence for adsorption as thiolate at the bridge site
    • Hayashi T., Morikawa Y., Nozoye H. Adsorption state of dimethyl disulfide on Au (111): evidence for adsorption as thiolate at the bridge site. J. Chem. Phys. 2001, 114:7615-7621.
    • (2001) J. Chem. Phys. , vol.114 , pp. 7615-7621
    • Hayashi, T.1    Morikawa, Y.2    Nozoye, H.3
  • 20
    • 0035127148 scopus 로고    scopus 로고
    • Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu (111) surfaces
    • Morikawa Y., Iwata K., Terakura K. Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu (111) surfaces. Appl. Surf. Sci. 2001, 169-170:11-15.
    • (2001) Appl. Surf. Sci. , pp. 11-15
    • Morikawa, Y.1    Iwata, K.2    Terakura, K.3
  • 23
    • 0023844667 scopus 로고
    • The reactive chemisorptions of carbon dioxide at magnesium and copper surfaces at low temperature
    • Copperthwaite R.G., Davies P.R., Morris M.A., Roberts M.W., Ryder R.A. The reactive chemisorptions of carbon dioxide at magnesium and copper surfaces at low temperature. Catal. Lett. 1988, 1:11-20.
    • (1988) Catal. Lett. , vol.1 , pp. 11-20
    • Copperthwaite, R.G.1    Davies, P.R.2    Morris, M.A.3    Roberts, M.W.4    Ryder, R.A.5
  • 24
    • 21544433076 scopus 로고
    • 2O with Cu (111) and of reaction of CO with adsorbed oxygen using AES, LEED, and ellipsometry
    • 2O with Cu (111) and of reaction of CO with adsorbed oxygen using AES, LEED, and ellipsometry. Surf. Sci. 1979, 83:45-49.
    • (1979) Surf. Sci. , vol.83 , pp. 45-49
    • Habraken, F.H.P.M.1    Kieffer, E.2    Bootsma, G.A.3
  • 28
    • 0003770893 scopus 로고
    • Catalytic Activation of Carbon Dioxide
    • Washington(Ed.).
    • W.A. Ayers (Ed.), Catalytic Activation of Carbon Dioxide, ACS Symp. Ser. 363, Am. Chem. Soc., Washington, 1988.
    • (1988) ACS Symp. Ser. 363, Am. Chem. Soc.
    • Ayers, W.A.1
  • 29
    • 0026139192 scopus 로고
    • 2 adsorbed on clean and promoted metal-surfaces
    • 2 adsorbed on clean and promoted metal-surfaces. J. Mol. Catal. 1991, 65:337-358.
    • (1991) J. Mol. Catal. , vol.65 , pp. 337-358
    • Solymosi, F.1
  • 31
    • 0041328121 scopus 로고    scopus 로고
    • A theoretical study of surface-structural sensitivity of the reverse water-gas shift reaction over Cu (hkl) surfaces
    • Wang G.C., Jiang L., Pang X.Y., Cai Z.S., Pan Y.M., Zhao X.Z., Morikawa Y., Nakamura J. A theoretical study of surface-structural sensitivity of the reverse water-gas shift reaction over Cu (hkl) surfaces. Surf. Sci. 2003, 543:118-130.
    • (2003) Surf. Sci. , vol.543 , pp. 118-130
    • Wang, G.C.1    Jiang, L.2    Pang, X.Y.3    Cai, Z.S.4    Pan, Y.M.5    Zhao, X.Z.6    Morikawa, Y.7    Nakamura, J.8
  • 32
    • 0035148005 scopus 로고    scopus 로고
    • A DFT study of the methanol oxidation catalyzed by a copper surface
    • Gomes J.R.B., Gomes J.A.N.F. A DFT study of the methanol oxidation catalyzed by a copper surface. Surf. Sci. 2001, 471:59-70.
    • (2001) Surf. Sci. , vol.471 , pp. 59-70
    • Gomes, J.R.B.1    Gomes, J.A.N.F.2
  • 33
    • 0038510149 scopus 로고
    • Polynuclear metal carbonyl compounds and chemisorption of co on transition metal surfaces
    • Conrad H., Ertl G., Knözinger H., Küppers J., Latta E.E. Polynuclear metal carbonyl compounds and chemisorption of co on transition metal surfaces. Chem. Phys. Lett. 1976, 42:115-118.
    • (1976) Chem. Phys. Lett. , vol.42 , pp. 115-118
    • Conrad, H.1    Ertl, G.2    Knözinger, H.3    Küppers, J.4    Latta, E.E.5
  • 35
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45:13244-13249.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 36
    • 34447260582 scopus 로고
    • An all-electron numerical method for solving the local density functional for polyatomic molecules
    • Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
    • (1990) J. Chem. Phys. , vol.92 , pp. 508-517
    • Delley, B.1
  • 37
    • 0000017684 scopus 로고    scopus 로고
    • A scattering theoretic approach to scalar relativistic corrections on bonding
    • Delley B. A scattering theoretic approach to scalar relativistic corrections on bonding. Int. J. Quantum Chem. 1998, 69:423-433.
    • (1998) Int. J. Quantum Chem. , vol.69 , pp. 423-433
    • Delley, B.1
  • 38
    • 0034319689 scopus 로고    scopus 로고
    • 3 approach
    • 3 approach. J. Chem. Phys. 2000, 113:7756-7764.
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756-7764
    • Delley, B.1
  • 40
    • 36549092018 scopus 로고
    • Energy-adjusted ab initio pseudopotentials for the first row transition elements
    • Dolg M., Wedig U., Stoll H., Preuss H. Energy-adjusted ab initio pseudopotentials for the first row transition elements. J. Chem. Phys. 1987, 86:866-872.
    • (1987) J. Chem. Phys. , vol.86 , pp. 866-872
    • Dolg, M.1    Wedig, U.2    Stoll, H.3    Preuss, H.4
  • 41
    • 0000425671 scopus 로고
    • First-principles study of the structural and electronic properties of Cu clusters
    • Jackson K.A. First-principles study of the structural and electronic properties of Cu clusters. Phys. Rev. B 1993, 47:9715-9722.
    • (1993) Phys. Rev. B , vol.47 , pp. 9715-9722
    • Jackson, K.A.1
  • 42
    • 0000438322 scopus 로고
    • Electronic and atomic structure of copper clusters
    • Lammers U., Borstel G. Electronic and atomic structure of copper clusters. Phys. Rev. B 1994, 49:17360-17377.
    • (1994) Phys. Rev. B , vol.49 , pp. 17360-17377
    • Lammers, U.1    Borstel, G.2
  • 43
    • 0001665604 scopus 로고    scopus 로고
    • Monte Carlo computer simulation of copper clusters
    • Erkoc S., Shaltaf R. Monte Carlo computer simulation of copper clusters. Phys. Rev. A 1999, 60:3053-3057.
    • (1999) Phys. Rev. A , vol.60 , pp. 3053-3057
    • Erkoc, S.1    Shaltaf, R.2
  • 44
    • 2942530572 scopus 로고    scopus 로고
    • Structure and stability of copper clusters: a tight-binding molecular dynamics study
    • 043203-1-043203-10
    • Kabir M., Mookerjee A., Bhattacharya A.K. Structure and stability of copper clusters: a tight-binding molecular dynamics study. Phys. Rev. A 2004, 69:043203-1-043203-10.
    • (2004) Phys. Rev. A , vol.69
    • Kabir, M.1    Mookerjee, A.2    Bhattacharya, A.K.3
  • 45
    • 3543028093 scopus 로고    scopus 로고
    • DFT study of electronic structure and geometry of anionic copper clusters
    • Matulis V.E., Ivashkevich O.A., Gurin V.S. DFT study of electronic structure and geometry of anionic copper clusters. J. Mol. Struct. (Theochem) 2004, 681:169-176.
    • (2004) J. Mol. Struct. (Theochem) , vol.681 , pp. 169-176
    • Matulis, V.E.1    Ivashkevich, O.A.2    Gurin, V.S.3
  • 48
    • 0001679386 scopus 로고
    • UV laser excited fluorescence spectroscopy of the jet-cooled copper dimer
    • Rohlfing E.A., Valentini J.J. UV laser excited fluorescence spectroscopy of the jet-cooled copper dimer. J. Chem. Phys. 1986, 84:6560-6566.
    • (1986) J. Chem. Phys. , vol.84 , pp. 6560-6566
    • Rohlfing, E.A.1    Valentini, J.J.2
  • 49
  • 50
    • 0001493152 scopus 로고    scopus 로고
    • Threshold collision-induced dissociation of anionic copper clusters and copper cluster monocarbonyls
    • Spasov V.A., Lee T.-H., Ervin K.M. Threshold collision-induced dissociation of anionic copper clusters and copper cluster monocarbonyls. J. Chem. Phys. 2000, 112:1713-1720.
    • (2000) J. Chem. Phys. , vol.112 , pp. 1713-1720
    • Spasov, V.A.1    Lee, T.-H.2    Ervin, K.M.3
  • 51
    • 0001242321 scopus 로고    scopus 로고
    • Energy-resolved collision-induced dissociation of Cun+ (n=2-9): stability and fragmentation pathways
    • IngóIfsson O., Busolt U., Sugawara K.I. Energy-resolved collision-induced dissociation of Cun+ (n=2-9): stability and fragmentation pathways. J. Chem. Phys. 2000, 112:4613-4620.
    • (2000) J. Chem. Phys. , vol.112 , pp. 4613-4620
    • Ingóifsson, O.1    Busolt, U.2    Sugawara, K.I.3
  • 52
    • 0037136774 scopus 로고    scopus 로고
    • n CO (n=2-13) and selectivity of CO adsorption on copper clusters
    • n CO (n=2-13) and selectivity of CO adsorption on copper clusters. J. Phys. Chem. B 2002, 106:9649-9654.
    • (2002) J. Phys. Chem. B , vol.106 , pp. 9649-9654
    • Cao, Z.1    Wang, Y.2    Zhu, J.3    Wu, W.4    Zhang, Q.5
  • 53
    • 36449000124 scopus 로고
    • Copper clusters: the interplay between electronic and geometrical structure
    • Winter B.J., Parks E.K., Riley S.J. Copper clusters: the interplay between electronic and geometrical structure. J. Chem. Phys. 1991, 94:8618-8621.
    • (1991) J. Chem. Phys. , vol.94 , pp. 8618-8621
    • Winter, B.J.1    Parks, E.K.2    Riley, S.J.3
  • 55
    • 11944269287 scopus 로고    scopus 로고
    • Copper clusters: electronic effect dominates over geometric effects
    • Kabir M., Mookerjee A., Bhattacharya A.K. Copper clusters: electronic effect dominates over geometric effects. Eur. Phys. J. D 2004, 31:477-485.
    • (2004) Eur. Phys. J. D , vol.31 , pp. 477-485
    • Kabir, M.1    Mookerjee, A.2    Bhattacharya, A.K.3
  • 56
    • 84858986865 scopus 로고    scopus 로고
    • Icosahedral to double-icosahedral shape transition of copper clusters
    • Jiang M., Zeng Q., Zhang T., Yang M., Jackson K.A. Icosahedral to double-icosahedral shape transition of copper clusters. J. Chem. Phys. 2012, 136:104501-104508.
    • (2012) J. Chem. Phys. , vol.136 , pp. 104501-104508
    • Jiang, M.1    Zeng, Q.2    Zhang, T.3    Yang, M.4    Jackson, K.A.5
  • 57
    • 0000565461 scopus 로고
    • 2)]-(alcn=HNCHCHCHO-). An ab initio MO study
    • 2)]-(alcn=HNCHCHCHO-). An ab initio MO study. Inorg. Chem. 1987, 26:3278-3284.
    • (1987) Inorg. Chem. , vol.26 , pp. 3278-3284
    • Sakaki, S.1    Dedieu, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.