journal article Mar 30, 2015

DFT Study of Oxidation States on Pyrite Surface Sites

View at Publisher Save 10.1021/acs.jpcc.5b01943
Topics

No keywords indexed for this article. Browse by subject →

References
56
[1]
Surface reactivity of pyrite and related sulfides

R MURPHY, D STRONGIN

Surface Science Reports 2009 10.1016/j.surfrep.2008.09.002
[2]
Chandra A. P. Surf. Sci. Rep. (2010) 10.1016/j.surfrep.2010.08.003
[3]
Reactivity of the (100) Plane of Pyrite in Oxidizing Gaseous and Aqueous Environments:  Effects of Surface Imperfections

Jeffrey M. Guevremont, Joakim Bebie, Alicia R. Elsetinow et al.

Environmental Science & Technology 1998 10.1021/es980298h
[4]
Structure sensitivity of pyrite oxidation; comparison of the (100) and (111) planes

Jeffrey M. Guevremont, Alicia R. Elseinow, Daniel R. Strongin et al.

American Mineralogist 1998 10.2138/am-1998-11-1225
[5]
The interaction of pyrite {100} surfaces with O2and H2O; fundamental oxidation mechanisms

Kevin M. Rosso, Udo Becker, Michael F. Hochella

American Mineralogist 1999 10.2138/am-1999-1008
[6]
Usher C. R. Environ. Sci. Technol. (2005) 10.1021/es0506657
[7]
Pyrite (FeS2) oxidation: A sub-micron synchrotron investigation of the initial steps

Anand P. Chandra, Andrea R. Gerson

Geochimica et Cosmochimica Acta 2011 10.1016/j.gca.2011.08.005
[8]
Decomposition and oxidation of pyrite

Guilin Hu, Kim Dam-Johansen, Stig Wedel et al.

Progress in Energy and Combustion Science 2006 10.1016/j.pecs.2005.11.004
[9]
Lowson R. T. Chem. Rev. (1982) 10.1021/cr00051a001
[10]
Evangelou V. P. Crit. Rev. Environ. Sci. Technol. (1995) 10.1080/10643389509388477
[11]
Buckley A. N. Appl. Surf. Sci. (1987) 10.1016/0169-4332(87)90153-x
[12]
Ennaoui A. Sol. Energy Mater. Sol. Cells (1993) 10.1016/0927-0248(93)90095-k
[13]
Surface structural controls on pyrite oxidation kinetics; an XPS-UPS, STM, and modeling study

Carrick M. Eggleston, Jean-Jacques Ehrhardt, Werner Stumm

American Mineralogist 1996 10.2138/am-1996-9-1002
[14]
Karthe S. Appl. Surf. Sci. (1993) 10.1016/0169-4332(93)90007-x
[15]
Nesbitt H. W. Geochim. Cosmochim. Acta (1994) 10.1016/0016-7037(94)90199-6
[16]
Schaufuβ A. G. Surf. Sci. (1998) 10.1016/s0039-6028(98)00355-0
[17]
Schaufuβ A. G. J. Electron Spectrosc. Relat. Phenom. (1998) 10.1016/s0368-2048(98)00237-0
[18]
Nesbitt H. W. Am. Mineral. (2000) 10.2138/am-2000-5-628
[19]
Surface states and reactivity of pyrite and marcasite

I Uhlig, R Szargan, H.W Nesbitt et al.

Applied Surface Science 2001 10.1016/s0169-4332(01)00283-5
[20]
Mattila S. Appl. Surf. Sci. (2003) 10.1016/s0169-4332(03)00413-6
[21]
Leiro J. A. Surf. Sci. (2003) 10.1016/j.susc.2003.09.033
[22]
Kendelewicz T. Surf. Sci. (2004) 10.1016/j.susc.2004.03.045
[23]
Mattila S. Surf. Sci. (2004) 10.1016/j.susc.2004.06.058
[24]
Ma Y. Sci. Rep. (2013) 10.1038/srep01979
[25]
Berlich A. G. Surf. Sci. (2013) 10.1016/j.susc.2013.01.017
[26]
Pyrite oxidation: a state-of-the-art assessment of the reaction mechanism

J.Donald Rimstidt, David J Vaughan

Geochimica et Cosmochimica Acta 2003 10.1016/s0016-7037(02)01165-1
[27]
Rosso K. M. Rev. Miner. Geochem. (2006) 10.2138/rmg.2006.61.9
[28]
Rosso K. M. Rev. Miner. Geochem. (2006) 10.2138/rmg.2006.61.10
[29]
Interaction of Oxygen and Water with the (100) Surface of Pyrite: Mechanism of Sulfur Oxidation

Patrick H.-L. Sit, MORREL H. COHEN, Annabella Selloni

The Journal of Physical Chemistry Letters 2012 10.1021/jz300996c
[30]
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

G. Kresse, J. Furthmüller

Computational Materials Science 1996 10.1016/0927-0256(96)00008-0
[31]
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

G. Kresse, J. Furthmüller

Physical Review B 1996 10.1103/physrevb.54.11169
[32]
Perdew J. P. (1991)
[33]
Accurate and simple analytic representation of the electron-gas correlation energy

John P. Perdew, Yue Wang

Physical Review B 1992 10.1103/physrevb.45.13244
[34]
Projector augmented-wave method

P. E. Blöchl

Physical Review B 1994 10.1103/physrevb.50.17953
[35]
From ultrasoft pseudopotentials to the projector augmented-wave method

G. Kresse, D. Joubert

Physical Review B 1999 10.1103/physrevb.59.1758
[36]
Finklea S. L. Acta Crystallogr., Sect. A (1976) 10.1107/s0567739476001198
[37]
Stirling A. Phys. Rev. B (2007) 10.1103/physrevb.75.165406
[38]
Makov G. Phys. Rev. B (1995) 10.1103/physrevb.51.4014
[39]
Hung A. Surf. Sci. (2002) 10.1016/s0039-6028(02)01849-6
[40]
Mills G. Surf. Sci. (1995) 10.1016/0039-6028(94)00731-4
[41]
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points

Graeme Henkelman, Hannes Jónsson

The Journal of Chemical Physics 2000 10.1063/1.1323224
[42]
Bader R. F. W. (1990) 10.1093/oso/9780198551683.001.0001
[43]
Tang W. J. Phys.: Condens. Matter (2009)
[44]
von Oertzen G. U. Phys. Rev. B (2005) 10.1103/physrevb.72.235427
[45]
Herzberg G. (1989)
[46]
Nam W. Acc. Chem. Res. (2007) 10.1021/ar700027f
[47]
Sastri C. V. J. Am. Chem. Soc. (2005) 10.1021/ja0540573
[48]
Pinakoulaki E. J. Biol. Chem. (2013) 10.1074/jbc.m113.468488
[49]
Stirling A. J. Chem. Phys. (2003) 10.1063/1.1566936
[50]
Stirling A. J. Chem. Phys. (2003) 10.1063/1.1595632

Showing 50 of 56 references

Metrics
40
Citations
56
References
Details
Published
Mar 30, 2015
Vol/Issue
119(14)
Pages
7704-7710
Cite This Article
Tamás Rozgonyi, András Stirling (2015). DFT Study of Oxidation States on Pyrite Surface Sites. The Journal of Physical Chemistry C, 119(14), 7704-7710. https://doi.org/10.1021/acs.jpcc.5b01943