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The electronic structures and the optical properties of pyrite containing twenty natural impurities, Co, Ni, As, Se, Te, Cu, Au, Ag, Mo, Zn, Tl, Sn, Ru, Pd, Pt, Hg, Cd, Bi, Pb and Sb, are investigated using the density functional theory and the plane wave pseudopotential method, and the catalytic activity of pyrite is discussed. For the transition metal-bearing pyrite, there are introduced impurity energy levels in the band contributing from impurity d orbital, while for the other metal and non-metal-bearing pyrite, the impurity energy levels are contributed from impurities s or p orbital. The presences of Cu, Mo, As, Au, Ag or Ni can enhance the electrocatalytic ability of pyrite to the oxygen reduction. All the impurities, except Zn, Mo, Ru, As, Sb, Se and Te, can enhance the ability of pyrite surface to capture electrons and hence the recombination rate of photoinduced electrons and holes wile be reduced. Calculations of optical properties indicate that Cd, Hg, Ru, Se, Te and Zn impurities each have small influence on the absorption band edge, while the presence of other impurity makes a red shift of absorption band edge of pyrite. Especially, the presences of Au and Ag impuritie increase the adsorption coefficient of pyrite by two orders of magnitude.
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Keywords:
- natural pyrite /
- impurity /
- electronic structure /
- optical property
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[3] Ahlberg E, Broo A E 1996 Int. J. Miner. Process. 47 49
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[14] Griffin W L, Ashley P M, Ryan C G, Soey H S, Suter G F 1991 Can. Mineral. 29 185
[15] Oberthür T, Cabri L J, Weiser T W, McMahon G, Muller P 1997 Can. Mineral. 35 597
[16] Huston D L, Sie S H, Suter G F, Cooke D R, Both R A 1995 Econ. Geol. 90 1167
[17] Hara J, Kawabe Y, Komai T, Inoue C 2009 Int. J. Environ. Sci. Eng. 1-2 91
[18] Susac D, Zhu L, Teo M, Sode A, Wong K C, Wong P C, Parsons R R, Bizzotto D, Mitchell K A R, Campbell S A 2007 J. Phys. Chem. C 111 18715
[19] Clark S J, Segall,M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[20] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[21] Vanderbilt D 1990 Phys. Rev. B 40 7892
[22] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[23] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[24] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发、邵晓红 2009 物理学报 58 1908]
[25] Prince K C, Matteucci M, Kuepper K, Chiuzbaian S G, Barkowski S, Neumann M 2005 Phys. Rev. 71 085102-1
[26] Edelbro R, Sandström Å, Paul J 2003 Appl. Surf. Sci. 206 300
[27] Oertzen G U, Jones R T, Gerson A R 2005 Phys. Chem. Miner. 32 255
[28] Womes M, Karnatak R C, Esteva J M, Lefebvre I, Alla G, Olivier-fourcade J, Jumas J C 1997 J. Phys. Chem. Solids 58 345
[29] Opahle I, Koepernik K, Eschrig H 2000 Comput. Mater. Sci. 17 206
[30] Zhao G L, Callaway J, Hayashibara M 1993 Phys. Rev. B 48 15781
[31] Bullett D W 1982 J. Phys. C: Solid State Phys. 15 6163
[32] Schlegel A, Wachter P 1976 J. Phys. C: Solid State Phys. 9 3363
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[1] Rand D A J 1977 J. Electroanal. Chem. 83 19
[2] Ahlberg E, Broo A E 1996 Int. J. Miner. Process. 46 73
[3] Ahlberg E, Broo A E 1996 Int. J. Miner. Process. 47 49
[4] Kuznetsov P N, Sharypov V I, Kurochkin M G, Pospelova T M, Kornietz E D, Trukhacheva V A, Chumakov V G 1989 React. Kinet. Catal. Lett. 38 255
[5] Baldwin R M, Vinciguerra S 1983 Fuel 62 498
[6] Garg D, Givens E N 1982 Ind. Eng. Chem. Process Des. Dev. 21 113
[7] Martino A, Wilcoxon J P, Kawola J S 1994 Energy Fuels 8 1289
[8] Shi J X, Lu A H, Chen J 2005 Acta Pertrol. Mineral. 24 539 (in Chinese) [石俊仙、鲁安怀、陈 洁 2005 岩石矿物学杂志 24 539]
[9] Liu P, Luo H H 2007 J. Wuhan Inst. Tech.29 41 (in Chinese) [刘 鹏、罗惠华 2007 武汉工程大学学报 29 41]
[10] Arehart G B, Eldridge C S, Chryssoulis S L, Kesler S E 1993 Geochim. Cosmochim. Acta 57 1505
[11] Brill B A 1989 Can. Mineral. 27 263
[12] Cabri L J, Blank H, Gorsey A E, Laflamme J H G, Nobiling R, Sizgoric M B, Traxel K 1984 Can. Mineral. 22 521
[13] Chenery S, Cook J M, Stylus M, Cameron E M 1995 Chem. Geol. 124 55
[14] Griffin W L, Ashley P M, Ryan C G, Soey H S, Suter G F 1991 Can. Mineral. 29 185
[15] Oberthür T, Cabri L J, Weiser T W, McMahon G, Muller P 1997 Can. Mineral. 35 597
[16] Huston D L, Sie S H, Suter G F, Cooke D R, Both R A 1995 Econ. Geol. 90 1167
[17] Hara J, Kawabe Y, Komai T, Inoue C 2009 Int. J. Environ. Sci. Eng. 1-2 91
[18] Susac D, Zhu L, Teo M, Sode A, Wong K C, Wong P C, Parsons R R, Bizzotto D, Mitchell K A R, Campbell S A 2007 J. Phys. Chem. C 111 18715
[19] Clark S J, Segall,M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[20] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter. 14 2717
[21] Vanderbilt D 1990 Phys. Rev. B 40 7892
[22] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[23] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[24] Xu X F, Shao X H 2009 Acta Phys. Sin. 58 1908 (in Chinese) [徐新发、邵晓红 2009 物理学报 58 1908]
[25] Prince K C, Matteucci M, Kuepper K, Chiuzbaian S G, Barkowski S, Neumann M 2005 Phys. Rev. 71 085102-1
[26] Edelbro R, Sandström Å, Paul J 2003 Appl. Surf. Sci. 206 300
[27] Oertzen G U, Jones R T, Gerson A R 2005 Phys. Chem. Miner. 32 255
[28] Womes M, Karnatak R C, Esteva J M, Lefebvre I, Alla G, Olivier-fourcade J, Jumas J C 1997 J. Phys. Chem. Solids 58 345
[29] Opahle I, Koepernik K, Eschrig H 2000 Comput. Mater. Sci. 17 206
[30] Zhao G L, Callaway J, Hayashibara M 1993 Phys. Rev. B 48 15781
[31] Bullett D W 1982 J. Phys. C: Solid State Phys. 15 6163
[32] Schlegel A, Wachter P 1976 J. Phys. C: Solid State Phys. 9 3363
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