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Volumn 142, Issue 1, 2009, Pages 179-184

Ab initio calculations of NO2 and SO2 chemisorption onto non-polar ZnO surfaces

Author keywords

Ab initio; DFT; Gas sensor; NO2; SO2; ZnO

Indexed keywords

AB INITIO; DFT; GAS SENSOR; NO2; SO2; ZNO;

EID: 70349404609     PISSN: 09254005     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.snb.2009.08.017     Document Type: Article
Times cited : (80)

References (57)
  • 4
    • 17044380667 scopus 로고    scopus 로고
    • ZnO nanorods: synthesis, characterization and applications
    • Yi G.-C., Wang C., and Park W.-I. ZnO nanorods: synthesis, characterization and applications. Semicond. Sci. Technol. 20 (2005) S22-S34
    • (2005) Semicond. Sci. Technol. , vol.20
    • Yi, G.-C.1    Wang, C.2    Park, W.-I.3
  • 7
    • 0001126303 scopus 로고
    • A new detector for gaseous components using semiconductive thin films
    • Seiyama T., Kato A., Fujiishi K., and Nagatani M. A new detector for gaseous components using semiconductive thin films. Anal. Chem. 34 (1962) 1052-1053
    • (1962) Anal. Chem. , vol.34 , pp. 1052-1053
    • Seiyama, T.1    Kato, A.2    Fujiishi, K.3    Nagatani, M.4
  • 9
    • 4644221821 scopus 로고    scopus 로고
    • Atomic-scale properties of low-index ZnO surfaces
    • Diebold U., Vogel Koplitz L., and Dulub O. Atomic-scale properties of low-index ZnO surfaces. Appl. Surf. Sci. 237 (2004) 336-342
    • (2004) Appl. Surf. Sci. , vol.237 , pp. 336-342
    • Diebold, U.1    Vogel Koplitz, L.2    Dulub, O.3
  • 10
    • 33646592845 scopus 로고    scopus 로고
    • Metal oxide nano-crystals for gas sensing
    • Comini E. Metal oxide nano-crystals for gas sensing. Anal. Chim. Acta 568 (2006) 28-40
    • (2006) Anal. Chim. Acta , vol.568 , pp. 28-40
    • Comini, E.1
  • 11
    • 58149231173 scopus 로고    scopus 로고
    • Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires
    • Lettieri S., Causa M., Setaro A., Trani F., Barone V., Ninno D., and Maddalena P. Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires. J. Chem. Phys. 129 (2008) 244710
    • (2008) J. Chem. Phys. , vol.129 , pp. 244710
    • Lettieri, S.1    Causa, M.2    Setaro, A.3    Trani, F.4    Barone, V.5    Ninno, D.6    Maddalena, P.7
  • 13
    • 27844602370 scopus 로고    scopus 로고
    • The surface and materials science of tin oxide
    • Batzill M., and Diebold U. The surface and materials science of tin oxide. Prog. Surf. Sci. 79 (2005) 47-154
    • (2005) Prog. Surf. Sci. , vol.79 , pp. 47-154
    • Batzill, M.1    Diebold, U.2
  • 19
    • 0642294461 scopus 로고
    • Debye temperatures and step arrays of ZnO(1 0 1 0) surface determined by leed
    • Göpel W., and Neuenfeldt G. Debye temperatures and step arrays of ZnO(1 0 1 0) surface determined by leed. Surf. Sci. 55 (1976) 362-366
    • (1976) Surf. Sci. , vol.55 , pp. 362-366
    • Göpel, W.1    Neuenfeldt, G.2
  • 20
    • 0002246313 scopus 로고
    • Oxygen interaction of stoichiometric and nonstoichiometric ZnO prismatic surfaces
    • Göpel W. Oxygen interaction of stoichiometric and nonstoichiometric ZnO prismatic surfaces. Surf. Sci. 62 (1977) 165-182
    • (1977) Surf. Sci. , vol.62 , pp. 165-182
    • Göpel, W.1
  • 21
    • 0017995881 scopus 로고
    • Reactions of oxygen with ZnO(1 0 1 0) surfaces
    • Göpel W. Reactions of oxygen with ZnO(1 0 1 0) surfaces. J. Vac. Sci. Technol. 15 (1978) 1298-1310
    • (1978) J. Vac. Sci. Technol. , vol.15 , pp. 1298-1310
    • Göpel, W.1
  • 22
    • 0000631396 scopus 로고
    • Surface point-defects and Schottky-barrier formation on ZnO (1 0 1 0)
    • Göpel W., Brillson L.J., and Brucker C.F. Surface point-defects and Schottky-barrier formation on ZnO (1 0 1 0). J. Vac. Sci. Technol. 17 (1980) 894-898
    • (1980) J. Vac. Sci. Technol. , vol.17 , pp. 894-898
    • Göpel, W.1    Brillson, L.J.2    Brucker, C.F.3
  • 23
    • 0000698991 scopus 로고
    • Ultraviolet photoemission-studies of chemisorption and point-defect formation on ZnO non-polar surfaces
    • Göpel W., Bauer R.S., and Hansson G. Ultraviolet photoemission-studies of chemisorption and point-defect formation on ZnO non-polar surfaces. Surf. Sci. 99 (1980) 138-156
    • (1980) Surf. Sci. , vol.99 , pp. 138-156
    • Göpel, W.1    Bauer, R.S.2    Hansson, G.3
  • 24
    • 0006707692 scopus 로고
    • Localized and delocalized charge-transfer during adsorption on semiconductors-experiments and cluster calculations on the prototype surface ZnO(1 0 1 0)
    • Göpel W., and Rocker G. Localized and delocalized charge-transfer during adsorption on semiconductors-experiments and cluster calculations on the prototype surface ZnO(1 0 1 0). J. Vac. Sci. Technol. 21 (1982) 389-397
    • (1982) J. Vac. Sci. Technol. , vol.21 , pp. 389-397
    • Göpel, W.1    Rocker, G.2
  • 25
    • 0026206076 scopus 로고
    • Step structure evolution on electrostatic neutral zinc-oxide vicinal surfaces-studied by spot profile analysis-leed
    • Kroll C., Abraham M., and Göpel W. Step structure evolution on electrostatic neutral zinc-oxide vicinal surfaces-studied by spot profile analysis-leed. Surf. Sci. 253 (1991) 157-166
    • (1991) Surf. Sci. , vol.253 , pp. 157-166
    • Kroll, C.1    Abraham, M.2    Göpel, W.3
  • 26
    • 1542344032 scopus 로고    scopus 로고
    • First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen
    • Meyer B. First-principles study of the polar O-terminated ZnO surface in thermodynamic equilibrium with oxygen and hydrogen. Phys. Rev. B 69 (2004) 045416
    • (2004) Phys. Rev. B , vol.69 , pp. 045416
    • Meyer, B.1
  • 28
    • 0037104212 scopus 로고    scopus 로고
    • Stability of the polar surfaces of ZnO: a reinvestigation using He-atom scattering
    • Kunat M., Gil Girol St., Becker Th., Burghaus U., and Wöll Ch. Stability of the polar surfaces of ZnO: a reinvestigation using He-atom scattering. Phys. Rev. B 66 (2002) 081402
    • (2002) Phys. Rev. B , vol.66 , pp. 081402
    • Kunat, M.1    Gil Girol, St.2    Becker, Th.3    Burghaus, U.4    Wöll, Ch.5
  • 29
    • 33646430303 scopus 로고    scopus 로고
    • Surface structure of (1 0 over(1, ̄) 0) and (1 1 2 0) surfaces of ZnO with density functional theory and atomistic simulation
    • Cooke D.J., Marmier A., and Parker S.C. Surface structure of (1 0 over(1, ̄) 0) and (1 1 2 0) surfaces of ZnO with density functional theory and atomistic simulation. J. Phys. Chem. B 110 (2006) 7985-7991
    • (2006) J. Phys. Chem. B , vol.110 , pp. 7985-7991
    • Cooke, D.J.1    Marmier, A.2    Parker, S.C.3
  • 32
    • 34648836884 scopus 로고    scopus 로고
    • Ab initio insights into the visible luminescent properties of ZnO
    • Prades J.D., Cirera A., and Morante J.R. Ab initio insights into the visible luminescent properties of ZnO. Thin Solid Films 515 (2007) 8670-8673
    • (2007) Thin Solid Films , vol.515 , pp. 8670-8673
    • Prades, J.D.1    Cirera, A.2    Morante, J.R.3
  • 34
    • 33947190077 scopus 로고    scopus 로고
    • Nanowire-based nanoelectronic devices in the life sciences
    • Patolsky F., Timko B.P., Zheng G., and Lieber C.M. Nanowire-based nanoelectronic devices in the life sciences. MRS Bull. 32 (2007) 142-149
    • (2007) MRS Bull. , vol.32 , pp. 142-149
    • Patolsky, F.1    Timko, B.P.2    Zheng, G.3    Lieber, C.M.4
  • 35
    • 0035831290 scopus 로고    scopus 로고
    • Nanobelts of semiconducting oxides
    • Pan Z.W., Dai Z.R., and Wang Z.L. Nanobelts of semiconducting oxides. Nature 291 (2001) 1947-1949
    • (2001) Nature , vol.291 , pp. 1947-1949
    • Pan, Z.W.1    Dai, Z.R.2    Wang, Z.L.3
  • 36
    • 84870780322 scopus 로고    scopus 로고
    • available in
    • World Health Organisation, Information available in http://www.who.int/peh/air/Airqualitygd.htm
    • Information
  • 37
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P., and Kohn W. Inhomogeneous electron gas. Phys. Rev. 136 (1964) B864-B871
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 38
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn W., and Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 (1965) A1133-A1138
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 39
    • 0000730460 scopus 로고    scopus 로고
    • Self-consistent order-N density-functional calculations for very large systems
    • Ordejón P., Artacho E., and Soler J.M. Self-consistent order-N density-functional calculations for very large systems. Phys. Rev. B 53 (1996) R10441-R10444
    • (1996) Phys. Rev. B , vol.53
    • Ordejón, P.1    Artacho, E.2    Soler, J.M.3
  • 41
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 42
    • 33645426115 scopus 로고
    • Efficient pseudopotentials for plane-wave calculations
    • Troullier N., and Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B 43 (1991) 1993-2006
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 43
    • 0001161603 scopus 로고
    • Efficacious form for model pseudopotentials
    • Kleinman L., and Bylander D.M. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48 (1982) 1425-1428
    • (1982) Phys. Rev. Lett. , vol.48 , pp. 1425-1428
    • Kleinman, L.1    Bylander, D.M.2
  • 46
    • 84890021933 scopus 로고
    • Calculation of small molecular interactions by differences of separate total energies-some procedures with reduced errors
    • Boys S.F., and Bernardi F.F. Calculation of small molecular interactions by differences of separate total energies-some procedures with reduced errors. Mol. Phys. 19 (1970) 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.F.2
  • 47
    • 0001241088 scopus 로고
    • Electronic structure of ideal and relaxed surfaces of ZnO: a prototype ionic wurtzite semiconductor and its surface properties
    • Ivanov I., and Pollmann J. Electronic structure of ideal and relaxed surfaces of ZnO: a prototype ionic wurtzite semiconductor and its surface properties. Phys. Rev. B 24 (1981) 7275-7296
    • (1981) Phys. Rev. B , vol.24 , pp. 7275-7296
    • Ivanov, I.1    Pollmann, J.2
  • 48
    • 0001252202 scopus 로고
    • Self-consistent electronic-structure calculations of the (1 0 over(1, ̄) 0) surfaces of the wurtzite compounds ZnO and CdS
    • Schröer P., Krüger P., and Pollmann J. Self-consistent electronic-structure calculations of the (1 0 over(1, ̄) 0) surfaces of the wurtzite compounds ZnO and CdS. Phys. Rev. B 49 (1994) 17092-17101
    • (1994) Phys. Rev. B , vol.49 , pp. 17092-17101
    • Schröer, P.1    Krüger, P.2    Pollmann, J.3
  • 49
    • 0000507867 scopus 로고
    • Ab initio study of ZnO (1 0 over(1, ̄) 0) surface relaxation
    • Jaffe J.E., Harrison N.M., and Hess A.C. Ab initio study of ZnO (1 0 over(1, ̄) 0) surface relaxation. Phys. Rev. B 49 (1994) 11153-11158
    • (1994) Phys. Rev. B , vol.49 , pp. 11153-11158
    • Jaffe, J.E.1    Harrison, N.M.2    Hess, A.C.3
  • 50
    • 0000406615 scopus 로고    scopus 로고
    • Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces
    • Filippetti A., Fiorentini V., Cappellini G., and Bosin A. Anomalous relaxations and chemical trends at III-V semiconductor nitride nonpolar surfaces. Phys. Rev. B 59 (1999) 8026-8031
    • (1999) Phys. Rev. B , vol.59 , pp. 8026-8031
    • Filippetti, A.1    Fiorentini, V.2    Cappellini, G.3    Bosin, A.4
  • 51
    • 0001649616 scopus 로고    scopus 로고
    • First-principles study of native point defects in ZnO
    • Kohan A.F., Ceder G., Morgan D., and Van de Walle C.G. First-principles study of native point defects in ZnO. Phys. Rev. B 61 (2000) 15019-15027
    • (2000) Phys. Rev. B , vol.61 , pp. 15019-15027
    • Kohan, A.F.1    Ceder, G.2    Morgan, D.3    Van de Walle, C.G.4
  • 53
    • 0037080586 scopus 로고    scopus 로고
    • 2(1 1 0) as a function of oxygen pressure
    • 2(1 1 0) as a function of oxygen pressure. Phys. Rev. B 65 (2002) 035406
    • (2002) Phys. Rev. B , vol.65 , pp. 035406
    • Reuter, K.1    Scheffler, M.2
  • 54
    • 0000402207 scopus 로고
    • Influence of defects on the electronic structure of zinc oxide surfaces
    • Göpel W., and Lampe U. Influence of defects on the electronic structure of zinc oxide surfaces. Phys. Rev. B 22 (1980) 6447-6462
    • (1980) Phys. Rev. B , vol.22 , pp. 6447-6462
    • Göpel, W.1    Lampe, U.2
  • 56
    • 20744442159 scopus 로고    scopus 로고
    • Theoretical aspects of heterogeneous catalysis: applications of density functional methods
    • Neyman K.M., and Illas F. Theoretical aspects of heterogeneous catalysis: applications of density functional methods. Catal. Today 105 (2005) 2-16
    • (2005) Catal. Today , vol.105 , pp. 2-16
    • Neyman, K.M.1    Illas, F.2


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