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First principles high throughput screening of oxynitrides for water-splitting photocatalysts

Bibliographic reference Yabi Wu ; Predrag Lazic ; Hautier, Geoffroy ; Kristin Persson ; Gerbrand Ceder. First principles high throughput screening of oxynitrides for water-splitting photocatalysts. In: Energy & Environmental Science, Vol. 2013, no. 6, p. 157-168 (2013)
Permanent URL http://hdl.handle.net/2078.1/132970
  1. FUJISHIMA AKIRA, HONDA KENICHI, Electrochemical Photolysis of Water at a Semiconductor Electrode, 10.1038/238037a0
  2. Fujishima Akira, Honda Kenichi, Electrochemical Evidence for the Mechanism of the Primary Stage of Photosynthesis, 10.1246/bcsj.44.1148
  3. Osterloh Frank E., Inorganic Materials as Catalysts for Photochemical Splitting of Water, 10.1021/cm7024203
  4. Hautier Geoffroy, Jain Anubhav, Ong Shyue Ping, Kang Byoungwoo, Moore Charles, Doe Robert, Ceder Gerbrand, Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations, 10.1021/cm200949v
  5. Jain Anubhav, Hautier Geoffroy, Moore Charles, Kang Byoungwoo, Lee Jinhyuk, Chen Hailong, Twu Nancy, Ceder Gerbrand, A Computational Investigation of Li9M3(P2O7)3(PO4)2 (M = V, Mo) as Cathodes for Li Ion Batteries, 10.1149/2.080205jes
  6. Chen Hailong, Hautier Geoffroy, Jain Anubhav, Moore Charles, Kang Byoungwoo, Doe Robert, Wu Lijun, Zhu Yimei, Tang Yuanzhi, Ceder Gerbrand, Carbonophosphates: A New Family of Cathode Materials for Li-Ion Batteries Identified Computationally, 10.1021/cm203243x
  7. Hautier Geoffroy, Jain Anubhav, Chen Hailong, Moore Charles, Ong Shyue Ping, Ceder Gerbrand, Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations, 10.1039/c1jm12216a
  8. Wang, Phys. Rev. X, 1, 021012 (2011)
  9. Madsen Georg K. H., Automated Search for New Thermoelectric Materials: The Case of LiZnSb, 10.1021/ja062526a
  10. Armiento Rickard, Kozinsky Boris, Fornari Marco, Ceder Gerbrand, Screening for high-performance piezoelectrics using high-throughput density functional theory, 10.1103/physrevb.84.014103
  11. Hachmann Johannes, Olivares-Amaya Roberto, Atahan-Evrenk Sule, Amador-Bedolla Carlos, Sánchez-Carrera Roel S., Gold-Parker Aryeh, Vogt Leslie, Brockway Anna M., Aspuru-Guzik Alán, The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid, 10.1021/jz200866s
  12. Sokolov Anatoliy N., Atahan-Evrenk Sule, Mondal Rajib, Akkerman Hylke B., Sánchez-Carrera Roel S., Granados-Focil Sergio, Schrier Joshua, Mannsfeld Stefan C.B., Zoombelt Arjan P., Bao Zhenan, Aspuru-Guzik Alán, From computational discovery to experimental characterization of a high hole mobility organic crystal, 10.1038/ncomms1451
  13. O’Boyle Noel M., Campbell Casey M., Hutchison Geoffrey R., Computational Design and Selection of Optimal Organic Photovoltaic Materials, 10.1021/jp202765c
  14. Jain Anubhav, Hautier Geoffroy, Moore Charles J., Ping Ong Shyue, Fischer Christopher C., Mueller Tim, Persson Kristin A., Ceder Gerbrand, A high-throughput infrastructure for density functional theory calculations, 10.1016/j.commatsci.2011.02.023
  15. Ceder, MRS Bull., 36, 185 (2011)
  16. Maeda, J. Phys. Chem. C, 111, 22 (2007)
  17. Yokoyama Daisuke, Hashiguchi Hiroshi, Maeda Kazuhiko, Minegishi Tsutomu, Takata Tsuyoshi, Abe Ryu, Kubota Jun, Domen Kazunari, Ta3N5 photoanodes for water splitting prepared by sputtering, 10.1016/j.tsf.2010.10.055
  18. Inorganic Crystal Structure Database, http://icsd.fiz-karlsruhe.de/icsd/
  19. Hautier Geoffroy, Fischer Chris, Ehrlacher Virginie, Jain Anubhav, Ceder Gerbrand, Data Mined Ionic Substitutions for the Discovery of New Compounds, 10.1021/ic102031h
  20. Castelli Ivano E., Olsen Thomas, Datta Soumendu, Landis David D., Dahl Søren, Thygesen Kristian S., Jacobsen Karsten W., Computational screening of perovskite metal oxides for optimal solar light capture, 10.1039/c1ee02717d
  21. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  22. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  23. Blöchl P. E., Projector augmented-wave method, 10.1103/physrevb.50.17953
  24. Kresse, Phys. Rev. B: Condens. Matter Mater. Phys., 54, 169 (1996)
  25. Kresse, Phys. Rev., 59, 1758 (1999)
  26. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  27. Wu Yabi, Chan M. K. Y., Ceder G., Prediction of semiconductor band edge positions in aqueous environments from first principles, 10.1103/physrevb.83.235301
  28. Hart Gus L. W., Forcade Rodney W., Algorithm for generating derivative structures, 10.1103/physrevb.77.224115
  29. Yang Minghui, Oró-Solé Judith, Rodgers Jennifer A., Jorge Ana Belén, Fuertes Amparo, Attfield J. Paul, Anion order in perovskite oxynitrides, 10.1038/nchem.908
  30. Hautier Geoffroy, Ong Shyue Ping, Jain Anubhav, Moore Charles J., Ceder Gerbrand, Accuracy of density functional theory in predicting formation energies of ternary oxides from binary oxides and its implication on phase stability, 10.1103/physrevb.85.155208
  31. Jain Anubhav, Hautier Geoffroy, Ong Shyue Ping, Moore Charles J., Fischer Christopher C., Persson Kristin A., Ceder Gerbrand, Formation enthalpies by mixing GGA and GGA+Ucalculations, 10.1103/physrevb.84.045115
  32. Chan M. K. Y., Ceder G., Efficient Band Gap Prediction for Solids, 10.1103/physrevlett.105.196403
  33. Wrighton M. S., Ginley D. S., Wolczanski P. T., Ellis A. B., Morse D. L., Linz A., Photoassisted Electrolysis of Water by Irradiation of a Titanium Dioxide Electrode, 10.1073/pnas.72.4.1518
  34. Walter Michael G., Warren Emily L., McKone James R., Boettcher Shannon W., Mi Qixi, Santori Elizabeth A., Lewis Nathan S., Solar Water Splitting Cells, 10.1021/cr1002326
  35. T. Lindgren , M.Larsson, S. E.Lindquist, Proc. 14th Int. Workshop on Quantum Solar Energy Conversion, 2002
  36. Al-Brithen, J. Appl. Phys., 90, 4 (2001)
  37. Bergman Leah, Chen Xiang-Bai, McIlroy David, Davis Robert F., Probing the AlxGa1−xN spatial alloy fluctuation via UV-photoluminescence and Raman at submicron scale, 10.1063/1.1526918
  38. Hara Michikazu, Hitoki Go, Takata Tsuyoshi, Kondo Junko N., Kobayashi Hisayoshi, Domen Kazunari, TaON and Ta3N5 as new visible light driven photocatalysts, 10.1016/s0920-5861(02)00354-1
  39. Bär M., Ahn K.-S., Shet S., Yan Y., Weinhardt L., Fuchs O., Blum M., Pookpanratana S., George K., Yang W., Denlinger J. D., Al-Jassim M., Heske C., Impact of air exposure on the chemical and electronic structure of ZnO:Zn3N2 thin films, 10.1063/1.3056638
  40. Becker Jill S., Kim Esther, Gordon Roy G., Atomic Layer Deposition of Insulating Hafnium and Zirconium Nitrides, 10.1021/cm049516y
  41. Rees C S, Chaudhri M M, The electrical conductivity of silver azide (AgN3) at high hydrostatic pressures, 10.1088/0022-3719/20/26/012
  42. Kroll Peter, Hafnium Nitride with Thorium Phosphide Structure: Physical Properties and an Assessment of the Hf-N, Zr-N, and Ti-N Phase Diagrams at High Pressures and Temperatures, 10.1103/physrevlett.90.125501
  43. Chen J.-J., Gila B. P., Hlad M., Gerger A., Ren F., Abernathy C. R., Pearton S. J., Determination of MgO∕GaN heterojunction band offsets by x-ray photoelectron spectroscopy, 10.1063/1.2170140
  44. Maeda Kazuhiko, Takata Tsuyoshi, Hara Michikazu, Saito Nobuo, Inoue Yasunobu, Kobayashi Hisayoshi, Domen Kazunari, GaN:ZnO Solid Solution as a Photocatalyst for Visible-Light-Driven Overall Water Splitting, 10.1021/ja0518777
  45. Sato Junya, Saito Nobuo, Yamada Yoko, Maeda Kazuhiko, Takata Tsuyoshi, Kondo Junko N., Hara Michikazu, Kobayashi Hisayoshi, Domen Kazunari, Inoue Yasunobu, RuO2-Loaded β-Ge3N4as a Non-Oxide Photocatalyst for Overall Water Splitting, 10.1021/ja042973v
  46. Mishima Takahiro, Matsuda Motohide, Miyake Michihiro, Visible-light photocatalytic properties and electronic structure of Zr-based oxynitride, Zr2ON2, derived from nitridation of ZrO2, 10.1016/j.apcata.2007.03.017
  47. http://www.titandioxide.ru/titan_s/sc3/0176.php
  48. Maeda Kazuhiko, Higashi Masanobu, Siritanaratkul Bhavin, Abe Ryu, Domen Kazunari, SrNbO2N as a Water-Splitting Photoanode with a Wide Visible-Light Absorption Band, 10.1021/ja203391w
  49. YAMASITA D, Recent progress of visible-light-driven heterogeneous photocatalysts for overall water splitting, 10.1016/j.ssi.2004.04.033
  50. Hitoki, Electrochemistry, 70, 463 (2002)
  51. Kasahara Asako, Nukumizu Kota, Hitoki Go, Takata Tsuyoshi, Kondo Junko N., Hara Michikazu, Kobayashi Hisayoshi, Domen Kazunari, Photoreactions on LaTiO2N under Visible Light Irradiation, 10.1021/jp025961+
  52. Siritanaratkul Bhavin, Maeda Kazuhiko, Hisatomi Takashi, Domen Kazunari, Synthesis and Photocatalytic Activity of Perovskite Niobium Oxynitrides with Wide Visible-Light Absorption Bands, 10.1002/cssc.201000207
  53. Tobías Gerard, Beltrán-Porter Daniel, Lebedev Oleg I., Van Tendeloo Gustaaf, Rodríguez-Carvajal Juan, Fuertes Amparo, Anion Ordering and Defect Structure in Ruddlesden−Popper Strontium Niobium Oxynitrides, 10.1021/ic049236k
  54. M. Pourbaix , Atlas of Electrochemical Equilibria in Aqueous Solutions, National Association of Corrosion Engineers, Houston, Texas, 1974
  55. Persson Kristin A., Waldwick Bryn, Lazic Predrag, Ceder Gerbrand, Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states, 10.1103/physrevb.85.235438
  56. Dare-Edwards Martin P., Goodenough John B., Hamnett Andrew, Trevellick Peter R., Electrochemistry and photoelectrochemistry of iron(III) oxide, 10.1039/f19837902027
  57. Zhai, J. Am. Chem. Soc., 9, 15 (2008)
  58. Higashiwaki Masataka, Sasaki Kohei, Kuramata Akito, Masui Takekazu, Yamakoshi Shigenobu, Gallium oxide (Ga2O3) metal-semiconductor field-effect transistors on single-crystal β-Ga2O3 (010) substrates, 10.1063/1.3674287
  59. Zyubin A. S., Mebel A. M., Lin S. H., Optical Properties of Oxygen Vacancies in Germanium Oxides:  Quantum Chemical Modeling of Photoexcitation and Photoluminescence, 10.1021/jp072314f
  60. Zhu, IEEE Electron Device Lett., 23, 11 (2002)
  61. Piper L. F. J., DeMasi A., Cho S. W., Smith K. E., Fuchs F., Bechstedt F., Körber C., Klein A., Payne D. J., Egdell R. G., Electronic structure of In2O3 from resonant x-ray emission spectroscopy, 10.1063/1.3070524
  62. Mai L. Q., Hu B., Chen W., Qi Y. Y., Lao C. S., Yang R. S., Dai Y., Wang Z. L., Lithiated MoO3 Nanobelts with Greatly Improved Performance for Lithium Batteries, 10.1002/adma.200700883
  63. Kurmaev E.Z, Moewes A, Bureev O.G, Nekrasov I.A, Cherkashenko V.M, Korotin M.A, Ederer D.L, Electronic structure of niobium oxides, 10.1016/s0925-8388(02)00765-x
  64. Nainani Aneesh, Sun Yun, Irisawa Toshifumi, Yuan Ze, Kobayashi Masaharu, Pianetta Piero, Bennett Brian. R., Brad Boos J., Saraswat Krishna C., Device quality Sb-based compound semiconductor surface: A comparative study of chemical cleaning, 10.1063/1.3590167
  65. Emeline A. V., Lobyntseva E. V., Ryabchuk V. K., Serpone N., Spectral Dependencies of the Quantum Yield of Photochemical Processes on the Surface of Wide-Band-Gap Metal Oxides. 2. Gas/Solid System Involving Scandia (Sc2O3) Particles, 10.1021/jp9837333
  66. Kılıç Çetin, Zunger Alex, Origins of Coexistence of Conductivity and Transparency inSnO2, 10.1103/physrevlett.88.095501
  67. Liu Zhi-Rong, Gu Bing-Lin, Gui Hong, Zhang Xiao-Wen, Transient ordered phases with different structure types along a phase-decomposition path, 10.1103/physrevb.59.16
  68. Jia Dongdong, Wang Xiao-jun, Yen W. M., Delocalization, thermal ionization, and energy transfer in singly doped and codopedCaAl4O7andY2O3, 10.1103/physrevb.69.235113
  69. Emeline Alexei, Kataeva Galina V., Litke Alexander S., Rudakova Aida V., Ryabchuk Vladimir K., Serpone Nick, Spectroscopic and Photoluminescence Studies of a Wide Band Gap Insulating Material:  Powdered and Colloidal ZrO2Sols, 10.1021/la980083l