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Volumn 79, Issue 16, 2009, Pages

Density functional theory study of Fe(II) adsorption and oxidation on goethite surfaces

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EID: 65149099533     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.165101     Document Type: Article
Times cited : (60)

References (57)
  • 2
    • 0346216998 scopus 로고    scopus 로고
    • Nanogoethite is the dominant reactive oxyhydroxide phase in lake and marine sediments
    • DOI 10.1130/G19924.1
    • C. van der Zee, D. R. Roberts, D. G. Rancourt, and C. P. Slomp, Geology 31, 993 (2003). 10.1130/G19924.1 (Pubitemid 38000055)
    • (2003) Geology , vol.31 , Issue.11 , pp. 993-996
    • VanderZee, C.1    Roberts, D.R.2    Rancourt, D.G.3    Slomp, C.P.4
  • 5
    • 33947177512 scopus 로고    scopus 로고
    • Arsenic removal from water/wastewater using adsorbents-A critical review
    • DOI 10.1016/j.jhazmat.2007.01.006, PII S0304389407000349
    • D. Mohan and C. U. Pittman, Jr., J. Hazard. Mater. 142, 1 (2007). 10.1016/j.jhazmat.2007.01.006 (Pubitemid 46413512)
    • (2007) Journal of Hazardous Materials , vol.142 , Issue.1-2 , pp. 1-53
    • Mohan, D.1    Pittman Jr., C.U.2
  • 10
    • 4544255728 scopus 로고    scopus 로고
    • Spectroscopic evidence for Fe(II)-Fe(III) electron transfer at the iron oxide-water interface
    • DOI 10.1021/es049373g
    • A. G. B. Williams and M. M. Scherer, Environ. Sci. Technol. 38, 4782 (2004). 10.1021/es049373g (Pubitemid 39238092)
    • (2004) Environmental Science and Technology , vol.38 , Issue.18 , pp. 4782-4790
    • Williams, A.G.B.1    Scherer, M.M.2
  • 11
    • 10644250257 scopus 로고
    • 10.1103/PhysRev.136.B864
    • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 12
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 21
    • 21644453231 scopus 로고    scopus 로고
    • Electronic structures of iron(III) and manganese(IV) (hydr)oxide minerals: Thermodynamics of photochemical reductive dissolution in aquatic environments
    • DOI 10.1016/j.gca.2005.01.023, PII S0016703705001146
    • D. M. Sherman, Geochim. Cosmochim. Acta 69, 3249 (2005). 10.1016/j.gca.2005.01.023 (Pubitemid 40936287)
    • (2005) Geochimica et Cosmochimica Acta , vol.69 , Issue.13 , pp. 3249-3255
    • Sherman, D.M.1
  • 23
    • 0021283336 scopus 로고
    • 10.1180/claymin.1984.019.1.02
    • U. Schwertmann, Clay Miner. 19, 9 (1984). 10.1180/claymin.1984.019.1.02
    • (1984) Clay Miner. , vol.19 , pp. 9
    • Schwertmann, U.1
  • 26
    • 0033371104 scopus 로고    scopus 로고
    • The mechanism of cadmium surface complexation on iron oxyhydroxide minerals
    • DOI 10.1016/S0016-7037(99)00263-X, PII S001670379900263X, Geochemistry in aqueous systems: a special issue in honor of Werner Stumm
    • S. R. Randall, D. M. Sherman, K. V. Ragnarsdottir, and C. R. Collins, Geochim. Cosmochim. Acta 63, 2971 (1999). 10.1016/S0016-7037(99)00263-X (Pubitemid 30106830)
    • (1999) Geochimica et Cosmochimica Acta , vol.63 , Issue.19-20 , pp. 2971-2987
    • Randall, S.R.1    Sherman, D.M.2    Ragnarsdottir, K.V.3    Collins, C.R.4
  • 30
    • 20544463457 scopus 로고
    • 10.1103/PhysRevB.41.7892
    • D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
    • (1990) Phys. Rev. B , vol.41 , pp. 7892
    • Vanderbilt, D.1
  • 33
  • 34
    • 65149104606 scopus 로고    scopus 로고
    • Ph.D. thesis, International School for Advanced Studies (SISSA)
    • M. Cococcioni, Ph.D. thesis, International School for Advanced Studies (SISSA), 2002, http://www.sissa.it/cm/phd.php.
    • (2002)
    • Cococcioni, M.1
  • 36
    • 0037080586 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.65.035406
    • K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001). 10.1103/PhysRevB.65.035406
    • (2001) Phys. Rev. B , vol.65 , pp. 035406
    • Reuter, K.1    Scheffler, M.2
  • 39
    • 33748334301 scopus 로고    scopus 로고
    • Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
    • DOI 10.1103/PhysRevLett.97.103001
    • H. J. Kulik, M. Cococcioni, D. A. Scherlis, and N. Marzari, Phys. Rev. Lett. 97, 103001 (2006). 10.1103/PhysRevLett.97.103001 (Pubitemid 44330972)
    • (2006) Physical Review Letters , vol.97 , Issue.10 , pp. 103001
    • Kulik, H.J.1    Cococcioni, M.2    Scherlis, D.A.3    Marzari, N.4
  • 42
    • 0029729638 scopus 로고    scopus 로고
    • Molecular statics calculations of proton binding to goethite surfaces: A new approach to estimation of stability constants for multisite surface complexation models
    • DOI 10.1016/0016-7037(96)00035-X, PII S001670379600035X
    • J. R. Rustad, A. R. Felmy, and B. P. Hay, Geochim. Cosmochim. Acta 60, 1563 (1996). 10.1016/0016-7037(96)00035-X (Pubitemid 126400010)
    • (1996) Geochimica et Cosmochimica Acta , vol.60 , Issue.9 , pp. 1563-1576
    • Rustad, J.R.1    Felmy, A.R.2    Hay, B.P.3
  • 45
    • 33947112786 scopus 로고    scopus 로고
    • 3
    • DOI 10.1016/j.gca.2007.01.002, PII S0016703707000166
    • N. H. de Leeuw and T. G. Cooper, Geochim. Cosmochim. Acta 71, 1655 (2007). 10.1016/j.gca.2007.01.002 (Pubitemid 46395092)
    • (2007) Geochimica et Cosmochimica Acta , vol.71 , Issue.7 , pp. 1655-1673
    • DeLeeuw, N.H.1    Cooper, T.G.2
  • 50
    • 33745753520 scopus 로고    scopus 로고
    • A fast and robust algorithm for Bader decomposition of charge density
    • DOI 10.1016/j.commatsci.2005.04.010, PII S0927025605001849
    • G. Henkelman, A. Arnaldsson, and H. Jónsson, Comput. Mater. Sci. 36, 354 (2006). 10.1016/j.commatsci.2005.04.010 (Pubitemid 44382438)
    • (2006) Computational Materials Science , vol.36 , Issue.3 , pp. 354-360
    • Henkelman, G.1    Arnaldsson, A.2    Jonsson, H.3
  • 52
    • 11644266970 scopus 로고
    • 10.1063/1.1740588
    • R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955). 10.1063/1.1740588
    • (1955) J. Chem. Phys. , vol.23 , pp. 1833
    • Mulliken, R.S.1
  • 53
    • 65149100998 scopus 로고    scopus 로고
    • Also in an additional calculation performed using an U value of 5.2 for the Fe atoms of the goethite slab and an U value of 3.7 for the adsorbed Fe atom (corresponding to the self-consistent values of bulk goethite and isolated complexes, respectively) we found that the HOMO was predominantly localized on the adsorbed complex, with an integrated DOS of 0.77e.
    • Also in an additional calculation performed using an U value of 5.2 for the Fe atoms of the goethite slab and an U value of 3.7 for the adsorbed Fe atom (corresponding to the self-consistent values of bulk goethite and isolated complexes, respectively) we found that the HOMO was predominantly localized on the adsorbed complex, with an integrated DOS of 0.77e.
  • 55
    • 0029666553 scopus 로고    scopus 로고
    • Thermoremanence and Neel temperature of goethite
    • DOI 10.1029/96GL00904
    • O. Ozdemir and D. J. Dunlop, Geophys. Res. Lett. 23, 921 (1996). 10.1029/96GL00904 (Pubitemid 26481414)
    • (1996) Geophysical Research Letters , vol.23 , Issue.9 , pp. 921-924
    • Ozdemir, O.1    Dunlop, D.J.2


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