Computational Screening of 2D Materials for Photocatalysis

Journal of Physical Chemistry Letters - Tập 6 Số 6 - Trang 1087-1098 - 2015
Arunima K. Singh1, Kiran Mathew1,2, Houlong Zhuang1, Richard G. Hennig1,2
1Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, United States
2Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, United States

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Fujishima A., 1972, Nature, 238, 37, 10.1038/238037a0

Gratzel M., 2001, Nature, 414, 338, 10.1038/35104607

Nozik A. J., 2010, Chem. Rev., 110, 6443, 10.1021/cr1003419

Walter M. G., 2010, Chem. Rev., 110, 6446, 10.1021/cr1002326

Chen X., 2010, Chem. Rev., 110, 6503, 10.1021/cr1001645

Katz J. E., 2009, Energy Environ. Sci., 2, 103, 10.1039/B812177J

Cui Z., 2010, J. Hazard. Mater., 183, 211, 10.1016/j.jhazmat.2010.07.013

Maschmeyer T., 2010, Angew. Chem., Int. Ed., 49, 1536, 10.1002/anie.200903921

Zhao Z.-G., 2008, Angew. Chem., Int. Ed., 47, 7051, 10.1002/anie.200802207

Zhou L., 2009, Chem.—Eur. J., 15, 1776, 10.1002/chem.200801234

Ikeda M., 2006, J. Photochem. Photobiol., A, 184, 306, 10.1016/j.jphotochem.2006.04.031

Jaramillo T. F., 2004, Macromol. Rapid Commun., 25, 297, 10.1002/marc.200300187

Qiu Y., 2011, CrystEngComm, 13, 1843, 10.1039/C0CE00508H

Liu R., 2011, Angew. Chem., Int. Ed., 123, 519, 10.1002/ange.201004801

Bak T., 2002, Int. J. Hydrogen Energy, 27, 991, 10.1016/S0360-3199(02)00022-8

Ni M., 2007, Renewable Sustainable Energy Rev., 11, 401, 10.1016/j.rser.2005.01.009

Fujishima A., 2007, Int. J. Hydrogen Energy, 32, 2664, 10.1016/j.ijhydene.2006.09.009

James B. D., 2009, Technoeconomic Analysis of Photoelectrochemical (PEC) Hydrogen Production, 10.2172/1218403

Pinaud B. A., 2013, Energy Environ. Sci., 6, 1983, 10.1039/c3ee40831k

Zhai P., 2013, Energy Environ. Sci., 6, 2380, 10.1039/c3ee40880a

Zhou M., 2013, Nano Today, 8, 598, 10.1016/j.nantod.2013.12.002

Abe R., 2010, J. Photochem. Photobiol. C, 11, 179, 10.1016/j.jphotochemrev.2011.02.003

Lin Y., 2011, Chem. Phys. Lett., 507, 209, 10.1016/j.cplett.2011.03.074

Murphy A., 2006, Int. J. Hydrogen Energy, 31, 1999, 10.1016/j.ijhydene.2006.01.014

Xu M., 2013, Chem. Rev., 113, 3766, 10.1021/cr300263a

Geim A. K., 2007, Nat. Mater., 6, 183, 10.1038/nmat1849

Novoselov K. S., 2012, Nature, 490, 192, 10.1038/nature11458

Novoselov K. S., 2005, Proc. Natl. Acad. Sci. U.S.A., 102, 10451, 10.1073/pnas.0502848102

Soldano C., 2010, Carbon, 48, 2127, 10.1016/j.carbon.2010.01.058

Sun Y., 2012, Angew. Chem., Int. Ed., 51, 8727, 10.1002/anie.201204675

Sun Y., 2012, Nat. Commun., 3, 1057, 10.1038/ncomms2066

Voiry D., 2013, Nat. Mater., 12, 850, 10.1038/nmat3700

Sun Y., 2014, Adv. Eng. Mater., 4, 1300611, 10.1002/aenm.201300611

Xu Y., 2013, Chem. Commun., 49, 9803, 10.1039/c3cc46342g

Liang L., 2014, J. Mater. Chem. A, 2, 10647, 10.1039/c4ta01659a

2012, Book of Standards, 14

Spanu L., 2009, Phys. Rev. Lett., 103, 196401, 10.1103/PhysRevLett.103.196401

Zhuang H. L., 2012, Appl. Phys. Lett., 101, 153109, 10.1063/1.4758465

Zhuang H. L., 2013, Chem. Mater., 25, 3232, 10.1021/cm401661x

Zhuang H. L., 2014, Appl. Phys. Lett., 104, 022116, 10.1063/1.4861659

Zhuang H. L., 2013, J. Phys. Chem. C, 117, 20440, 10.1021/jp405808a

Zhuang H. L., 2013, Phys. Rev. B, 88, 115314, 10.1103/PhysRevB.88.115314

Singh A. K., 2014, Appl. Phys. Lett., 105, 042103, 10.1063/1.4891230

Zhuang H. L., 2013, Appl. Phys. Lett., 103, 212102, 10.1063/1.4831972

Zhuang H. L., 2013, Phys. Rev. B, 87, 165415, 10.1103/PhysRevB.87.165415

Geim A. K., 2007, Nat. Mater., 6, 183, 10.1038/nmat1849

Jin C., 2009, Phys. Rev. Lett., 102, 195505, 10.1103/PhysRevLett.102.195505

Mak K. F., 2010, Phys. Rev. Lett., 105, 136805, 10.1103/PhysRevLett.105.136805

Tsipas P., 2013, Appl. Phys. Lett., 103, 251605, 10.1063/1.4851239

Singh A. K., 2014, Appl. Phys. Lett., 105, 051604, 10.1063/1.4892351

Huang P. Y., 2012, Nano Lett., 12, 1081, 10.1021/nl204423x

Fleurence A., 2012, Phys. Rev. Lett., 108, 245501, 10.1103/PhysRevLett.108.245501

Singh A. K., 2014, Phys. Rev. B, 89, 245431, 10.1103/PhysRevB.89.245431

Novoselov K. S., 2012, Nature, 490, 192, 10.1038/nature11458

Hu P., 2012, ACS Nano, 6, 5988, 10.1021/nn300889c

Lukowski M. A., 2013, J. Am. Chem. Soc., 135, 10274, 10.1021/ja404523s

Coleman J. N., 2011, Science, 331, 568, 10.1126/science.1194975

Li H., 2013, Small, 9, 1974, 10.1002/smll.201202919

Chen X., 2012, Chem. Commun., 48, 3703, 10.1039/c2cc17611d

Hwang J., 2013, ACS Nano, 7, 385, 10.1021/nn305486x

Tusche C., 2007, Phys. Rev. Lett., 99, 026102, 10.1103/PhysRevLett.99.026102

Kara A., 2012, Surf. Sci. Rep., 67, 1, 10.1016/j.surfrep.2011.10.001

Liu J., 2014, J. Chem. Phys., 140, 054707, 10.1063/1.4863695

Sholl D., 2011, Density Functional Theory: A Practical Introduction

Perdew J. P., 1996, Phys. Rev. Lett., 77, 3865, 10.1103/PhysRevLett.77.3865

Heyd J., 2003, J. Chem. Phys., 118, 8207, 10.1063/1.1564060

Heyd J., 2005, J. Chem. Phys., 123, 174101-, 10.1063/1.2085170

Paier J., 2005, J. Chem. Phys., 122, 064201, 10.1063/1.1926272

Onida G., 2002, Rev. Mod. Phys., 74, 601, 10.1103/RevModPhys.74.601

Aulbur, W. G.; Jönsson, L.; Wilkins, J. W.InQuasiparticle Calculations in Solids;Ehrenreich, H.; Spaepen, F., Eds.; Solid State Phys;Academic Press:Salt Lake City, UT, 1999; Vol.54, pp1–218.

van Schilfgaarde M., 2006, Phys. Rev. Lett., 96, 226402, 10.1103/PhysRevLett.96.226402

Ramasubramaniam A., 2012, Phys. Rev. B, 86, 115409, 10.1103/PhysRevB.86.115409

Shi H., 2013, Phys. Rev. B, 87, 155304, 10.1103/PhysRevB.87.155304

Qiu D. Y., 2013, Phys. Rev. Lett., 111, 216805, 10.1103/PhysRevLett.111.216805

Shaltaf R., 2008, Phys. Rev. Lett., 100, 186401, 10.1103/PhysRevLett.100.186401

Zhu X., 1991, Phys. Rev. B, 43, 14142, 10.1103/PhysRevB.43.14142

Zhang S., 1988, Solid State Commun., 66, 585, 10.1016/0038-1098(88)90213-X

van de Walle C. G., 1986, Phys. Rev. B, 34, 5621, 10.1103/PhysRevB.34.5621

Frisch M. J., 2009, Gaussian 09

Marenich A. V., 2009, J. Phys. Chem. B, 113, 6378, 10.1021/jp810292n

Mathew K., 2014, J. Chem. Phys., 140, 084106, 10.1063/1.4865107

Fattebert J.-L., 2003, Int. J. Quantum Chem., 93, 139, 10.1002/qua.10548

Rödl C., 2012, Phys. Rev. B, 86, 235122, 10.1103/PhysRevB.86.235122

Rinke P., 2012, Phys. Rev. Lett., 108, 126404, 10.1103/PhysRevLett.108.126404

Feng J., 2012, Nat. Photonics, 6, 866, 10.1038/nphoton.2012.285

Zhong H., 2012, J. Phys. Chem. C, 116, 9319, 10.1021/jp301024d

Bertrand Y., 1980, Physica B+C (Amsterdam), 99, 287, 10.1016/0378-4363(80)90247-8

Anis F., 2008, Phys. Rev. A, 77, 033416, 10.1103/PhysRevA.77.033416

Campbell E. E. B., 2000, Rep. Prog. Phys., 63, 1061, 10.1088/0034-4885/63/7/202

Saalmann U., 1996, Zeitschrift für Physik D: Atoms, Molecules and Clusters, 38, 153, 10.1007/s004600050077

2003, Comput. Phys. Commun., 151, 60, 10.1016/S0010-4655(02)00686-0

Reinhard P.-G., 1999, J. Cluster Sci., 10, 239, 10.1023/A:1021973512410

Tully J. C., 2012, J. Chem. Phys., 137, 22A301, 10.1063/1.4757762

Anderson A., 1995, Phys. Rev. Lett., 74, 621, 10.1103/PhysRevLett.74.621

Caro J., 1999, Phys. Rev. A, 60, 842, 10.1103/PhysRevA.60.842

Prezhdo O. V., 1997, J. Chem. Phys., 107, 825, 10.1063/1.474382

Nie Z., 2014, ACS Nano, 8, 10931, 10.1021/nn504760x

Craig C. F., 2005, Phys. Rev. Lett., 95, 163001, 10.1103/PhysRevLett.95.163001

McCafferty E., 2010, Intro. Corros. Sci.

Andersson J.-O., 2002, CALPHAD: Comput. Coupling Phase Diagrams Thermochem., 26, 273, 10.1016/S0364-5916(02)00037-8

Jain A., 2013, APL Mater., 1, 011002, 10.1063/1.4812323

Persson K. A., 2012, Phys. Rev. B, 85, 235438, 10.1103/PhysRevB.85.235438

Bealing C. R., 2012, ACS Nano, 6, 2118, 10.1021/nn3000466

Hoar T., 1967, Corros. Sci., 7, 341, 10.1016/S0010-938X(67)80023-4

van Duin A. C. T., 2010, J. Phys. Chem. A, 114, 9507, 10.1021/jp102272z

Liang T., 2013, Mater. Sci. Eng., R, 74, 255, 10.1016/j.mser.2013.07.001

Revard, B. C.; Tipton, W. W.; Hennig, R. G.InPrediction and Calculation of Crystal Structures;Atahan-Evrenk, S.; Aspuru-Guzik, A.Eds.; Topics in Current Chemistry;Springer International Publishing:New York, 2014; Vol. 345, pp181–222.

Tipton W. W., 2013, J. Phys. Condens. Mater., 25, 495401, 10.1088/0953-8984/25/49/495401

Wang Y., 2010, Phys. Rev. B, 82, 094116, 10.1103/PhysRevB.82.094116

Goedecker S., 2004, J. Chem. Phys., 120, 9911, 10.1063/1.1724816

Mccloskey B. D., 2012, J. Phys. Chem. C, 116, 23897, 10.1021/jp306680f

Gerischer H., 1969, Surf. Sci., 18, 97, 10.1016/0039-6028(69)90269-6

Komsa H.-P., 2012, Phys. Rev. B, 86, 045112, 10.1103/PhysRevB.86.045112

Freysoldt C., 2011, Phys. Status Solidi B, 248, 1067, 10.1002/pssb.201046289

K. Letchworth-Weaver T. A., 2012, Phys. Rev. B, 86, 075140, 10.1103/PhysRevB.86.075140

Petrosyan S., 2007, Phys. Rev. B, 75, 205105, 10.1103/PhysRevB.75.205105

Gunceler D., 2013, Modell. Simul. Mater. Sci. Eng., 21, 074005, 10.1088/0965-0393/21/7/074005

Liu J., 2014, J. Mater. Chem. A, 2, 6755, 10.1039/c3ta15431a

Castellanos-Gomez A., 2013, Nano Lett., 13, 5361, 10.1021/nl402875m

Pereira V., 2009, Phys. Rev. Lett., 103

He K., 2013, Nano Lett., 13, 2931, 10.1021/nl4013166

Conley H. J., 2013, Nano Lett., 13, 3626, 10.1021/nl4014748

Shioya H., 2014, Nano Lett., 14, 1158, 10.1021/nl403679f

Minggu L. J., 2010, Int. J. Hydrogen Energy, 35, 5233, 10.1016/j.ijhydene.2010.02.133

Chakrapani V., 2007, Science, 318, 1424, 10.1126/science.1148841

Hilal H. S., 2006, Electrochimica Acta, 51, 6487, 10.1016/j.electacta.2006.04.035

Kang J., 2013, Appl. Phys. Lett., 102, 012111, 10.1063/1.4774090

Ataca C., 2012, Phys. Rev. B, 85, 195410, 10.1103/PhysRevB.85.195410

Jaramillo T. F., 2007, Science, 317, 100, 10.1126/science.1141483

Lauritsen J. V., 2007, Size-Dependent Structure of MoS2 Nanocrystals, 2, 53

Li Y., 2013, Catal. Sci. Technol., 3, 2214, 10.1039/c3cy00207a

Zhang X., 2014, Phys. Chem. Chem. Phys., 16, 25854, 10.1039/C4CP03166K

Gao J., 2014, Chem.–Asian J., 9, 131, 10.1002/asia.201301023