메뉴 건너뛰기




Volumn 6, Issue 6, 2015, Pages 1087-1098

Computational screening of 2D materials for photocatalysis

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; OPTICAL PROPERTIES; PHOTOCATALYTIC ACTIVITY;

EID: 84925235612     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz502646d     Document Type: Review
Times cited : (729)

References (133)
  • 1
    • 35348875044 scopus 로고
    • Electrochemical Photolysis of Water at a Semiconductor Electrode
    • Fujishima, A.; Honda, K. Electrochemical Photolysis of Water at a Semiconductor Electrode Nature 1972, 238, 37
    • (1972) Nature , vol.238 , pp. 37
    • Fujishima, A.1    Honda, K.2
  • 2
    • 0035891138 scopus 로고    scopus 로고
    • Photoelectrochemical Cells
    • Gratzel, M. Photoelectrochemical Cells Nature 2001, 414, 338-344
    • (2001) Nature , vol.414 , pp. 338-344
    • Gratzel, M.1
  • 3
    • 78449269648 scopus 로고    scopus 로고
    • Introduction to Solar Photon Conversion
    • Nozik, A. J.; Miller, J. Introduction to Solar Photon Conversion Chem. Rev. 2010, 110, 6443-6445
    • (2010) Chem. Rev. , vol.110 , pp. 6443-6445
    • Nozik, A.J.1    Miller, J.2
  • 5
    • 78449288259 scopus 로고    scopus 로고
    • Semiconductor-Based Photocatalytic Hydrogen Generation
    • Chen, X.; Shen, S.; Guo, L.; Mao, S. S. Semiconductor-Based Photocatalytic Hydrogen Generation Chem. Rev. 2010, 110, 6503-6570
    • (2010) Chem. Rev. , vol.110 , pp. 6503-6570
    • Chen, X.1    Shen, S.2    Guo, L.3    Mao, S.S.4
  • 6
    • 69249148726 scopus 로고    scopus 로고
    • Combinatorial Synthesis and High-Throughput Photopotential and Photocurrent Screening of Mixed-Metal Oxides for Photoelectrochemical Water Splitting
    • Katz, J. E.; Gingrich, T. R.; Santori, E. A.; Lewis, N. S. Combinatorial Synthesis and High-Throughput Photopotential and Photocurrent Screening of Mixed-Metal Oxides for Photoelectrochemical Water Splitting Energy Environ. Sci. 2009, 2, 103-112
    • (2009) Energy Environ. Sci. , vol.2 , pp. 103-112
    • Katz, J.E.1    Gingrich, T.R.2    Santori, E.A.3    Lewis, N.S.4
  • 8
    • 77649138921 scopus 로고    scopus 로고
    • 2 and Other Photocatalysts: A Simple and Practical Way Towards a Normalization
    • 2 and Other Photocatalysts: A Simple and Practical Way Towards a Normalization Angew. Chem., Int. Ed. 2010, 49, 1536-1539
    • (2010) Angew. Chem., Int. Ed. , vol.49 , pp. 1536-1539
    • Maschmeyer, T.1    Che, M.2
  • 9
    • 54749088234 scopus 로고    scopus 로고
    • Nanoporous-Walled Tungsten Oxide Nanotubes As Highly Active Visible-Light-Driven Photocatalysts
    • Zhao, Z.-G.; Miyauchi, M. Nanoporous-Walled Tungsten Oxide Nanotubes As Highly Active Visible-Light-Driven Photocatalysts Angew. Chem., Int. Ed. 2008, 47, 7051-7055
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 7051-7055
    • Zhao, Z.-G.1    Miyauchi, M.2
  • 10
    • 60749120290 scopus 로고    scopus 로고
    • 3 Hierarchical Nanostructures: Controllable Synthesis, Growth Mechanism, and Their Application in Photocatalysis
    • 3 Hierarchical Nanostructures: Controllable Synthesis, Growth Mechanism, and Their Application in Photocatalysis Chem.-Eur. J. 2009, 15, 1776-1782
    • (2009) Chem.-Eur. J. , vol.15 , pp. 1776-1782
    • Zhou, L.1    Wang, W.2    Xu, H.3    Sun, S.4    Shang, M.5
  • 14
    • 84859986239 scopus 로고    scopus 로고
    • Water Splitting by Tungsten Oxide Prepared by Atomic Layer Deposition and Decorated with an Oxygen-Evolving Catalyst
    • Liu, R.; Lin, Y.; Chou, L.-Y.; Sheehan, S. W.; He, W.; Zhang, F.; Hou, H. J.; Wang, D. Water Splitting by Tungsten Oxide Prepared by Atomic Layer Deposition and Decorated with an Oxygen-Evolving Catalyst Angew. Chem., Int. Ed. 2011, 123, 519-522
    • (2011) Angew. Chem., Int. Ed. , vol.123 , pp. 519-522
    • Liu, R.1    Lin, Y.2    Chou, L.-Y.3    Sheehan, S.W.4    He, W.5    Zhang, F.6    Hou, H.J.7    Wang, D.8
  • 15
    • 0036778705 scopus 로고    scopus 로고
    • Photo-Electrochemical Hydrogen Generation from Water Using Solar Energy. Materials-Related Aspects
    • Bak, T.; Nowotny, J.; Rekas, M.; Sorrell, C. C. Photo-Electrochemical Hydrogen Generation from Water Using Solar Energy. Materials-Related Aspects Int. J. Hydrogen Energy 2002, 27, 991-1022
    • (2002) Int. J. Hydrogen Energy , vol.27 , pp. 991-1022
    • Bak, T.1    Nowotny, J.2    Rekas, M.3    Sorrell, C.C.4
  • 17
    • 34548512249 scopus 로고    scopus 로고
    • Heterogeneous Photocatalysis: From Water Photolysis to Applications in Environmental Cleanup
    • International Conference on Materials for Hydrogen Energy: Solar Hydrogen (ICMHE 2004)
    • Fujishima, A.; Zhang, X.; Tryk, D. A. Heterogeneous Photocatalysis: From Water Photolysis to Applications in Environmental Cleanup Int. J. Hydrogen Energy 2007, 32, 2664-2672 International Conference on Materials for Hydrogen Energy: Solar Hydrogen (ICMHE 2004).
    • (2007) Int. J. Hydrogen Energy , vol.32 , pp. 2664-2672
    • Fujishima, A.1    Zhang, X.2    Tryk, D.A.3
  • 21
    • 84895067493 scopus 로고    scopus 로고
    • Two-Dimensional Nanosheets for Photoelectrochemical Water Splitting: Possibilities and Opportunities
    • Zhou, M.; Lou, X. W.; Xie, Y. Two-Dimensional Nanosheets for Photoelectrochemical Water Splitting: Possibilities and Opportunities Nano Today 2013, 8, 598-618
    • (2013) Nano Today , vol.8 , pp. 598-618
    • Zhou, M.1    Lou, X.W.2    Xie, Y.3
  • 22
    • 79954600047 scopus 로고    scopus 로고
    • Recent Progress on Photocatalytic and Photoelectrochemical Water Splitting under Visible Light Irradiation
    • Abe, R. Recent Progress on Photocatalytic and Photoelectrochemical Water Splitting Under Visible Light Irradiation J. Photochem. Photobiol. C 2010, 11, 179-209
    • (2010) J. Photochem. Photobiol. C , vol.11 , pp. 179-209
    • Abe, R.1
  • 23
    • 79955625924 scopus 로고    scopus 로고
    • Semiconductor Nanostructure-Based Photoelectrochemical Water Splitting: A Brief Review
    • Lin, Y.; Yuan, G.; Liu, R.; Zhou, S.; Sheehan, S. W.; Wang, D. Semiconductor Nanostructure-Based Photoelectrochemical Water Splitting: A Brief Review Chem. Phys. Lett. 2011, 507, 209-215
    • (2011) Chem. Phys. Lett. , vol.507 , pp. 209-215
    • Lin, Y.1    Yuan, G.2    Liu, R.3    Zhou, S.4    Sheehan, S.W.5    Wang, D.6
  • 25
    • 84875825798 scopus 로고    scopus 로고
    • Graphene-Like Two-Dimensional Materials
    • Xu, M.; Liang, T.; Shi, M.; Chen, H. Graphene-Like Two-Dimensional Materials Chem. Rev. 2013, 113, 3766-3798
    • (2013) Chem. Rev. , vol.113 , pp. 3766-3798
    • Xu, M.1    Liang, T.2    Shi, M.3    Chen, H.4
  • 29
    • 77950519205 scopus 로고    scopus 로고
    • Production, Properties and Potential of Graphene
    • Soldano, C.; Mahmood, A.; Dujardin, E. Production, Properties and Potential of Graphene Carbon 2010, 48, 2127-2150
    • (2010) Carbon , vol.48 , pp. 2127-2150
    • Soldano, C.1    Mahmood, A.2    Dujardin, E.3
  • 30
    • 84865406260 scopus 로고    scopus 로고
    • S. W. Freestanding Tin Disulfide Single-Layers Realizing Efficient Visible-Light Water Splitting
    • Sun, Y.; Cheng, H.; Gao, S.; Sun, Z.; Liu, Q.; Liu, Q.; Lei, F.; Yao, T.; He, J. S. W. Freestanding Tin Disulfide Single-Layers Realizing Efficient Visible-Light Water Splitting Angew. Chem., Int. Ed. 2012, 51, 8727-8731
    • (2012) Angew. Chem., Int. Ed. , vol.51 , pp. 8727-8731
    • Sun, Y.1    Cheng, H.2    Gao, S.3    Sun, Z.4    Liu, Q.5    Liu, Q.6    Lei, F.7    Yao, T.8    He, J.9
  • 31
    • 84866979739 scopus 로고    scopus 로고
    • S. W. Fabrication of Flexible and Freestanding Zinc Chalcogenide Single Layers
    • Sun, Y.; Sun, Z.; Gao, S.; Cheng, H.; Liu, Q.; Piao, J.; Yao, T.; Wu, C.; Hu, S. S. W. Fabrication of Flexible and Freestanding Zinc Chalcogenide Single Layers Nat. Commun. 2012, 3, 1057
    • (2012) Nat. Commun. , vol.3 , pp. 1057
    • Sun, Y.1    Sun, Z.2    Gao, S.3    Cheng, H.4    Liu, Q.5    Piao, J.6    Yao, T.7    Wu, C.8    Hu, S.9
  • 33
    • 84891852132 scopus 로고    scopus 로고
    • All-Surface-Atomic-Metal Chalcogenide Sheets for High-Efficiency Visible-Light Photoelectrochemical Water Splitting
    • Sun, Y.; Sun, Z.; Gao, S.; Cheng, H.; Liu, Q.; Lei, F.; Wei, S.; Xie, Y. All-Surface-Atomic-Metal Chalcogenide Sheets for High-Efficiency Visible-Light Photoelectrochemical Water Splitting Adv. Eng. Mater. 2014, 4, 1300611
    • (2014) Adv. Eng. Mater. , vol.4 , pp. 1300611
    • Sun, Y.1    Sun, Z.2    Gao, S.3    Cheng, H.4    Liu, Q.5    Lei, F.6    Wei, S.7    Xie, Y.8
  • 34
    • 84884844716 scopus 로고    scopus 로고
    • Synthesis of Ultrathin CdS Nanosheets As Efficient Visible-Light-Driven Water Splitting Photocatalysts for Hydrogen Evolution
    • Xu, Y.; Zhao, W.; Xu, R.; Shi, Y.; Zhang, B. Synthesis of Ultrathin CdS Nanosheets As Efficient Visible-Light-Driven Water Splitting Photocatalysts for Hydrogen Evolution Chem. Commun. 2013, 49, 9803-9805
    • (2013) Chem. Commun. , vol.49 , pp. 9803-9805
    • Xu, Y.1    Zhao, W.2    Xu, R.3    Shi, Y.4    Zhang, B.5
  • 35
    • 84902842551 scopus 로고    scopus 로고
    • Free-Floating Ultrathin Tin Monoxide Sheets for Solar-Driven Photoelectrochemical Water Splitting
    • Liang, L.; Sun, Y.; Lei, F.; Gao, S.; Xie, Y. Free-Floating Ultrathin Tin Monoxide Sheets for Solar-Driven Photoelectrochemical Water Splitting J. Mater. Chem. A 2014, 2, 10647-10653
    • (2014) J. Mater. Chem. A , vol.2 , pp. 10647-10653
    • Liang, L.1    Sun, Y.2    Lei, F.3    Gao, S.4    Xie, Y.5
  • 36
    • 84925233724 scopus 로고    scopus 로고
    • G173-03. Standard Tables for Reference Solar Spectral Irradiances: Direct Normal and Hemispherical on 37° Tilted Surface
    • ASTM. Volume; ASTM International: West Conshohocken, PA
    • ASTM G173-03. Standard Tables for Reference Solar Spectral Irradiances: Direct Normal and Hemispherical on 37° Tilted Surface. Book of Standards, Volume 14.04; ASTM International: West Conshohocken, PA, 2012; http://www.astm.org/Standards/G173.htm.
    • (2012) Book of Standards , vol.1404
  • 37
    • 70450064260 scopus 로고    scopus 로고
    • Nature and Strength of Interlayer Binding in Graphite
    • Spanu, L.; Sorella, S.; Galli, G. Nature and Strength of Interlayer Binding in Graphite Phys. Rev. Lett. 2009, 103, 196401
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 196401
    • Spanu, L.1    Sorella, S.2    Galli, G.3
  • 38
    • 84867531244 scopus 로고    scopus 로고
    • Electronic Structures of Single-Layer Boron Pnictides
    • Zhuang, H. L.; Hennig, R. G. Electronic Structures of Single-Layer Boron Pnictides Appl. Phys. Lett. 2012, 101, 153109
    • (2012) Appl. Phys. Lett. , vol.101 , pp. 153109
    • Zhuang, H.L.1    Hennig, R.G.2
  • 39
    • 84882261011 scopus 로고    scopus 로고
    • Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting
    • Zhuang, H. L.; Hennig, R. G. Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting Chem. Mater. 2013, 25, 3232-3238
    • (2013) Chem. Mater. , vol.25 , pp. 3232-3238
    • Zhuang, H.L.1    Hennig, R.G.2
  • 41
    • 84885611796 scopus 로고    scopus 로고
    • Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts
    • Zhuang, H. L.; Hennig, R. G. Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts J. Phys. Chem. C 2013, 117, 20440-20445
    • (2013) J. Phys. Chem. C , vol.117 , pp. 20440-20445
    • Zhuang, H.L.1    Hennig, R.G.2
  • 43
    • 84904985987 scopus 로고    scopus 로고
    • Computational Prediction of Two-Dimensional Group-IV Mono-Chalcogenides
    • Singh, A. K.; Hennig, R. G. Computational Prediction of Two-Dimensional Group-IV Mono-Chalcogenides Appl. Phys. Lett. 2014, 105, 042103
    • (2014) Appl. Phys. Lett. , vol.105 , pp. 042103
    • Singh, A.K.1    Hennig, R.G.2
  • 44
    • 84888421082 scopus 로고    scopus 로고
    • Computational Identification of Single-Layer CdO for Electronic and Optical Applications
    • Zhuang, H. L.; Hennig, R. G. Computational Identification of Single-Layer CdO for Electronic and Optical Applications Appl. Phys. Lett. 2013, 103, 212102
    • (2013) Appl. Phys. Lett. , vol.103 , pp. 212102
    • Zhuang, H.L.1    Hennig, R.G.2
  • 45
    • 84876236201 scopus 로고    scopus 로고
    • Computational Discovery of Single-Layer III-V Materials
    • Zhuang, H. L.; Singh, A. K.; Hennig, R. G. Computational Discovery of Single-Layer III-V Materials Phys. Rev. B 2013, 87, 165415
    • (2013) Phys. Rev. B , vol.87 , pp. 165415
    • Zhuang, H.L.1    Singh, A.K.2    Hennig, R.G.3
  • 47
    • 67650445626 scopus 로고    scopus 로고
    • Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments
    • Jin, C.; Lin, F.; Suenaga, K.; Iijima, S. Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments Phys. Rev. Lett. 2009, 102, 195505
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 195505
    • Jin, C.1    Lin, F.2    Suenaga, K.3    Iijima, S.4
  • 50
    • 84905587355 scopus 로고    scopus 로고
    • Computational Synthesis of Single-Layer GaN on Refractory Materials
    • Singh, A. K.; Hennig, R. G. Computational Synthesis of Single-Layer GaN on Refractory Materials Appl. Phys. Lett. 2014, 105, 051604
    • (2014) Appl. Phys. Lett. , vol.105 , pp. 051604
    • Singh, A.K.1    Hennig, R.G.2
  • 53
    • 84903650141 scopus 로고    scopus 로고
    • Ab Initio Synthesis of Single-Layer III-V Materials
    • Singh, A. K.; Zhuang, H. L.; Hennig, R. G. Ab Initio Synthesis of Single-Layer III-V Materials Phys. Rev. B 2014, 89, 245431
    • (2014) Phys. Rev. B , vol.89 , pp. 245431
    • Singh, A.K.1    Zhuang, H.L.2    Hennig, R.G.3
  • 55
    • 84864195463 scopus 로고    scopus 로고
    • Synthesis of Few-Layer GaSe Nanosheets for High Performance Photodetectors
    • Hu, P.; Wen, Z.; Wang, L.; Tan, P.; Xiao, K. Synthesis of Few-Layer GaSe Nanosheets for High Performance Photodetectors ACS Nano 2012, 6, 5988-5994
    • (2012) ACS Nano , vol.6 , pp. 5988-5994
    • Hu, P.1    Wen, Z.2    Wang, L.3    Tan, P.4    Xiao, K.5
  • 59
    • 84860193736 scopus 로고    scopus 로고
    • Vortex Fluidic Exfoliation of Graphite and Boron Nitride
    • Chen, X.; Dobson, J. F.; Raston, C. L. Vortex Fluidic Exfoliation of Graphite and Boron Nitride Chem. Commun. 2012, 48, 3703-3705
    • (2012) Chem. Commun. , vol.48 , pp. 3703-3705
    • Chen, X.1    Dobson, J.F.2    Raston, C.L.3
  • 61
    • 34547193740 scopus 로고    scopus 로고
    • Observation of Depolarized ZnO (0001) Monolayers: Formation of Unreconstructed Planar Sheets
    • Tusche, C.; Meyerheim, H.; Kirschner, J. Observation of Depolarized ZnO (0001) Monolayers: Formation of Unreconstructed Planar Sheets Phys. Rev. Lett. 2007, 99, 026102
    • (2007) Phys. Rev. Lett. , vol.99 , pp. 026102
    • Tusche, C.1    Meyerheim, H.2    Kirschner, J.3
  • 63
    • 84902554430 scopus 로고    scopus 로고
    • Diverse and Tunable Electronic Structures of Single-Layer Metal Phosphorus Trichalcogenides for Photocatalytic Water Splitting
    • Liu, J.; Li, X.-B.; Wang, D.; Lau, W.-M.; Peng, P.; Liu, L.-M. Diverse and Tunable Electronic Structures of Single-Layer Metal Phosphorus Trichalcogenides for Photocatalytic Water Splitting J. Chem. Phys. 2014, 140, 054707
    • (2014) J. Chem. Phys. , vol.140 , pp. 054707
    • Liu, J.1    Li, X.-B.2    Wang, D.3    Lau, W.-M.4    Peng, P.5    Liu, L.-M.6
  • 65
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 66
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid Functionals Based on a Screened Coulomb Potential
    • Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 67
    • 27644519159 scopus 로고    scopus 로고
    • Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional
    • Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional J. Chem. Phys. 2005, 123, 174101-
    • (2005) J. Chem. Phys. , vol.123 , pp. 174101
    • Heyd, J.1    Peralta, J.E.2    Scuseria, G.E.3    Martin, R.L.4
  • 68
    • 23344454109 scopus 로고    scopus 로고
    • The Perdew-Burke-Ernzerhof Exchange-Correlation Functional Applied to the G2-1 Test Set Using a Plane-Wave Basis Set
    • Paier, J.; Hirschl, R.; Marsman, M.; Kresse, G. the Perdew-Burke-Ernzerhof Exchange-Correlation Functional Applied to the G2-1 Test Set Using a Plane-Wave Basis Set J. Chem. Phys. 2005, 122, 064201
    • (2005) J. Chem. Phys. , vol.122 , pp. 064201
    • Paier, J.1    Hirschl, R.2    Marsman, M.3    Kresse, G.4
  • 69
    • 0036057017 scopus 로고    scopus 로고
    • Electronic Excitations: Density-Functional Versus Many-Body Greens-Function Approaches
    • Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional Versus Many-Body Greens-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601-659
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 70
    • 0003470012 scopus 로고    scopus 로고
    • In; Ehrenreich, H. Spaepen, F. Solid State Phys; Academic Press: Salt Lake City, UT, Vol
    • Aulbur, W. G.; Jönsson, L.; Wilkins, J. W. In Quasiparticle Calculations in Solids; Ehrenreich, H.; Spaepen, F., Eds.; Solid State Phys; Academic Press: Salt Lake City, UT, 1999; Vol. 54, pp 1-218.
    • (1999) Quasiparticle Calculations in Solids , vol.54 , pp. 1-218
    • Aulbur, W.G.1    Jönsson, L.2    Wilkins, J.W.3
  • 72
    • 84866429144 scopus 로고    scopus 로고
    • Large Excitonic Effects in Monolayers of Molybdenum and Tungsten Dichalcogenides
    • Ramasubramaniam, A. Large Excitonic Effects in Monolayers of Molybdenum and Tungsten Dichalcogenides Phys. Rev. B 2012, 86, 115409
    • (2012) Phys. Rev. B , vol.86 , pp. 115409
    • Ramasubramaniam, A.1
  • 76
    • 0000619793 scopus 로고
    • Quasiparticle Band Structure of Thirteen Semiconductors and Insulators
    • Zhu, X.; Louie, S. G. Quasiparticle Band Structure of Thirteen Semiconductors and Insulators Phys. Rev. B 1991, 43, 14142-14156
    • (1991) Phys. Rev. B , vol.43 , pp. 14142-14156
    • Zhu, X.1    Louie, S.G.2
  • 78
    • 35248858533 scopus 로고
    • Theoretical Calculations of Heterojunction Discontinuities in the Si/Ge System
    • van de Walle, C. G.; Martin, R. M. Theoretical Calculations of Heterojunction Discontinuities in the Si/Ge System Phys. Rev. B 1986, 34, 5621-5634
    • (1986) Phys. Rev. B , vol.34 , pp. 5621-5634
    • Van De Walle, C.G.1    Martin, R.M.2
  • 80
    • 66349120487 scopus 로고    scopus 로고
    • Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
    • Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions J. Phys. Chem. B 2009, 113, 6378-6396
    • (2009) J. Phys. Chem. B , vol.113 , pp. 6378-6396
    • Marenich, A.V.1    Cramer, C.J.2    Truhlar, D.G.3
  • 81
    • 84896795660 scopus 로고    scopus 로고
    • Implicit Solvation Model for Density-Functional Study of Nanocrystal Surfaces and Reaction Pathways
    • Mathew, K.; Sundararaman, R.; Letchworth-Weaver, K.; Arias, T. A.; Hennig, R. G. Implicit Solvation Model for Density-Functional Study of Nanocrystal Surfaces and Reaction Pathways J. Chem. Phys. 2014, 140, 084106
    • (2014) J. Chem. Phys. , vol.140 , pp. 084106
    • Mathew, K.1    Sundararaman, R.2    Letchworth-Weaver, K.3    Arias, T.A.4    Hennig, R.G.5
  • 82
    • 84962384533 scopus 로고    scopus 로고
    • First-Principles Molecular Dynamics Simulations in a Continuum Solvent
    • Fattebert, J.-L.; Gygi, F. First-Principles Molecular Dynamics Simulations in a Continuum Solvent Int. J. Quantum Chem. 2003, 93, 139-147
    • (2003) Int. J. Quantum Chem. , vol.93 , pp. 139-147
    • Fattebert, J.-L.1    Gygi, F.2
  • 83
    • 84871560627 scopus 로고    scopus 로고
    • Optical and Energy-Loss Spectra of the Antiferromagnetic Transition Metal Oxides MnO, FeO, CoO, and NiO Including Quasiparticle and Excitonic Effects
    • Rödl, C.; Bechstedt, F. Optical and Energy-Loss Spectra of the Antiferromagnetic Transition Metal Oxides MnO, FeO, CoO, and NiO Including Quasiparticle and Excitonic Effects Phys. Rev. B 2012, 86, 235122
    • (2012) Phys. Rev. B , vol.86 , pp. 235122
    • Rödl, C.1    Bechstedt, F.2
  • 85
    • 84870655918 scopus 로고    scopus 로고
    • Strain-Engineered Artificial Atom As a Broad-Spectrum Solar Energy Funnel
    • Feng, J.; Qian, X.; Huang, C.-W.; Li, J. Strain-Engineered Artificial Atom As a Broad-Spectrum Solar Energy Funnel Nat. Photonics 2012, 6, 866-872
    • (2012) Nat. Photonics , vol.6 , pp. 866-872
    • Feng, J.1    Qian, X.2    Huang, C.-W.3    Li, J.4
  • 86
    • 84860377527 scopus 로고    scopus 로고
    • 2 Ultrathin Nanosheet Arrays: Excellent Energy Storage, Catalysis, Photoconduction, and Field-Emitting Performances
    • 2 Ultrathin Nanosheet Arrays: Excellent Energy Storage, Catalysis, Photoconduction, and Field-Emitting Performances J. Phys. Chem. C 2012, 116, 9319-9326
    • (2012) J. Phys. Chem. C , vol.116 , pp. 9319-9326
    • Zhong, H.1    Yang, G.2    Song, H.3    Liao, Q.4    Cui, H.5    Shen, P.6    Wang, C.-X.7
  • 87
    • 0018335353 scopus 로고
    • Optical Transitions from D Core Levels in Tin Dichalcogenides
    • Bertrand, Y.; Leveque, G.; Robin, J.; Mamy, R. Optical Transitions from D Core Levels in Tin Dichalcogenides Physica B+C (Amsterdam) 1980, 99, 287-290
    • (1980) Physica B+C (Amsterdam) , vol.99 , pp. 287-290
    • Bertrand, Y.1    Leveque, G.2    Robin, J.3    Mamy, R.4
  • 88
  • 91
    • 0037351976 scopus 로고    scopus 로고
    • Octopus: A. First-Principles Tool for Excited Electron-Ion Dynamics
    • octopus: A. First-Principles Tool for Excited Electron-Ion Dynamics Comput. Phys. Commun., 2003, 151, 60-78.
    • (2003) Comput. Phys. Commun. , vol.151 , pp. 60-78
  • 92
    • 0042137125 scopus 로고    scopus 로고
    • On Electron Dynamics in Violent Cluster Excitations
    • Reinhard, P.-G.; Suraud, E. On Electron Dynamics in Violent Cluster Excitations J. Cluster Sci. 1999, 10, 239-270
    • (1999) J. Cluster Sci. , vol.10 , pp. 239-270
    • Reinhard, P.-G.1    Suraud, E.2
  • 93
    • 84871210384 scopus 로고    scopus 로고
    • Perspective: Nonadiabatic Dynamics Theory
    • Tully, J. C. Perspective: Nonadiabatic Dynamics Theory J. Chem. Phys. 2012, 137, 22A301
    • (2012) J. Chem. Phys. , vol.137 , pp. 22A301
    • Tully, J.C.1
  • 94
    • 0001172942 scopus 로고
    • Quantum Backreaction on Classical Variables
    • Anderson, A. Quantum Backreaction on Classical Variables Phys. Rev. Lett. 1995, 74, 621-625
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 621-625
    • Anderson, A.1
  • 95
    • 0000971211 scopus 로고    scopus 로고
    • Impediments to Mixing Classical and Quantum Dynamics
    • Caro, J.; Salcedo, L. L. Impediments to Mixing Classical and Quantum Dynamics Phys. Rev. A 1999, 60, 842-852
    • (1999) Phys. Rev. A , vol.60 , pp. 842-852
    • Caro, J.1    Salcedo, L.L.2
  • 96
    • 0347855782 scopus 로고    scopus 로고
    • Mean-Field Molecular Dynamics with Surface Hopping
    • Prezhdo, O. V.; Rossky, P. J. Mean-Field Molecular Dynamics with Surface Hopping J. Chem. Phys. 1997, 107, 825-834
    • (1997) J. Chem. Phys. , vol.107 , pp. 825-834
    • Prezhdo, O.V.1    Rossky, P.J.2
  • 98
    • 28844431580 scopus 로고    scopus 로고
    • Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
    • Craig, C. F.; Duncan, W. R.; Prezhdo, O. V. Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Phys. Rev. Lett. 2005, 95, 163001
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 163001
    • Craig, C.F.1    Duncan, W.R.2    Prezhdo, O.V.3
  • 101
    • 84886996545 scopus 로고    scopus 로고
    • Commentary: The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation
    • Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G. e. a. Commentary: The Materials Project: A Materials Genome Approach to Accelerating Materials Innovation APL Mater. 2013, 1, 011002
    • (2013) APL Mater. , vol.1 , pp. 011002
    • Jain, A.1    Ong, S.P.2    Hautier, G.3    Chen, W.4    Richards, W.D.5    Dacek, S.6    Cholia, S.7    Gunter, D.8    Skinner, D.9
  • 102
    • 84862662273 scopus 로고    scopus 로고
    • Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states
    • Persson, K. A.; Waldwick, B.; Lazic, P.; Ceder, G. Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states Phys. Rev. B 2012, 85, 235438
    • (2012) Phys. Rev. B , vol.85 , pp. 235438
    • Persson, K.A.1    Waldwick, B.2    Lazic, P.3    Ceder, G.4
  • 103
    • 84859148334 scopus 로고    scopus 로고
    • Predicting Nanocrystal Shape Through Consideration of Surface-Ligand Interactions
    • Bealing, C. R.; Baumgardner, W. J.; Choi, J. J.; Hanrath, T.; Hennig, R. G. Predicting Nanocrystal Shape Through Consideration of Surface-Ligand Interactions ACS Nano 2012, 6, 2118-2127
    • (2012) ACS Nano , vol.6 , pp. 2118-2127
    • Bealing, C.R.1    Baumgardner, W.J.2    Choi, J.J.3    Hanrath, T.4    Hennig, R.G.5
  • 104
    • 0000941964 scopus 로고
    • The Production and Breakdown of the Passivity of Metals
    • Hoar, T. the Production and Breakdown of the Passivity of Metals Corros. Sci. 1967, 7, 341-355
    • (1967) Corros. Sci. , vol.7 , pp. 341-355
    • Hoar, T.1
  • 105
    • 77956315929 scopus 로고    scopus 로고
    • Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
    • van Duin, A. C. T.; Bryantsev, V. S.; Diallo, M. S.; Goddard, W. A.; Rahaman, O.; Doren, D. J.; Raymand, D.; Hermansson, K. Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases J. Phys. Chem. A 2010, 114, 9507-9514
    • (2010) J. Phys. Chem. A , vol.114 , pp. 9507-9514
    • Van Duin, A.C.T.1    Bryantsev, V.S.2    Diallo, M.S.3    Goddard, W.A.4    Rahaman, O.5    Doren, D.J.6    Raymand, D.7    Hermansson, K.8
  • 106
    • 84887021282 scopus 로고    scopus 로고
    • Classical Atomistic Simulations of Surfaces and Heterogeneous Interfaces with the Charge-Optimized Many Body (COMB) Potentials
    • Liang, T.; Shan, T.-R.; Cheng, Y.-T.; Devine, B. D.; Noordhoek, M.; Li, Y.; Lu, Z.; Phillpot, S. R.; Sinnott, S. B. Classical Atomistic Simulations of Surfaces and Heterogeneous Interfaces with the Charge-Optimized Many Body (COMB) Potentials Mater. Sci. Eng., R 2013, 74, 255-279
    • (2013) Mater. Sci. Eng., R , vol.74 , pp. 255-279
    • Liang, T.1    Shan, T.-R.2    Cheng, Y.-T.3    Devine, B.D.4    Noordhoek, M.5    Li, Y.6    Lu, Z.7    Phillpot, S.R.8    Sinnott, S.B.9
  • 107
    • 84906076307 scopus 로고    scopus 로고
    • In; Atahan-Evrenk, S. Aspuru-Guzik, A. Topics in Current Chemistry; Springer International Publishing: New York, Vol. 345
    • Revard, B. C.; Tipton, W. W.; Hennig, R. G. In Prediction and Calculation of Crystal Structures; Atahan-Evrenk, S.; Aspuru-Guzik, A. Eds.; Topics in Current Chemistry; Springer International Publishing: New York, 2014; Vol. 345, pp 181-222.
    • (2014) Prediction and Calculation of Crystal Structures , pp. 181-222
    • Revard, B.C.1    Tipton, W.W.2    Hennig, R.G.3
  • 108
    • 84887594991 scopus 로고    scopus 로고
    • A Grand Canonical Genetic Algorithm for the Prediction of Multi-Component Phase Diagrams and Testing of Empirical Potentials
    • Tipton, W. W.; Hennig, R. G. A Grand Canonical Genetic Algorithm for the Prediction of Multi-Component Phase Diagrams and Testing of Empirical Potentials J. Phys. Condens. Mater. 2013, 25, 495401
    • (2013) J. Phys. Condens. Mater. , vol.25 , pp. 495401
    • Tipton, W.W.1    Hennig, R.G.2
  • 109
    • 77957558333 scopus 로고    scopus 로고
    • Crystal Structure Prediction Via Particle-Swarm Optimization
    • Wang, Y.; Lv, J.; Zhu, L.; Ma, Y. Crystal Structure Prediction Via Particle-Swarm Optimization Phys. Rev. B 2010, 82, 094116
    • (2010) Phys. Rev. B , vol.82 , pp. 094116
    • Wang, Y.1    Lv, J.2    Zhu, L.3    Ma, Y.4
  • 110
    • 2942692078 scopus 로고    scopus 로고
    • Minima Hopping: An Efficient Search Method for the Global Minimum of the Potential Energy Surface of Complex Molecular Systems
    • Goedecker, S. Minima Hopping: An Efficient Search Method for the Global Minimum of the Potential Energy Surface of Complex Molecular Systems J. Chem. Phys. 2004, 120, 9911-9917
    • (2004) J. Chem. Phys. , vol.120 , pp. 9911-9917
    • Goedecker, S.1
  • 112
    • 0038335620 scopus 로고
    • Charge Transfer Processes at Semiconductor-Elcetrolyte Interfaces in Connection with the Problems of Catalysis
    • Gerischer, H. Charge Transfer Processes at Semiconductor-Elcetrolyte Interfaces in Connection with the Problems of Catalysis Surf. Sci. 1969, 18, 97-122
    • (1969) Surf. Sci. , vol.18 , pp. 97-122
    • Gerischer, H.1
  • 113
    • 84863833798 scopus 로고    scopus 로고
    • Finite-Size Supercell Correction Schemes for Charged Defect Calculations
    • Komsa, H.-P.; Rantala, T. T.; Pasquarello, A. Finite-Size Supercell Correction Schemes for Charged Defect Calculations Phys. Rev. B 2012, 86, 045112
    • (2012) Phys. Rev. B , vol.86 , pp. 045112
    • Komsa, H.-P.1    Rantala, T.T.2    Pasquarello, A.3
  • 114
    • 78651294842 scopus 로고    scopus 로고
    • Electrostatic Interactions between Charged Defects in Supercells
    • Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G. Electrostatic Interactions Between Charged Defects in Supercells Phys. Status Solidi B 2011, 248, 1067-1076
    • (2011) Phys. Status Solidi B , vol.248 , pp. 1067-1076
    • Freysoldt, C.1    Neugebauer, J.2    Van De Walle, C.G.3
  • 115
    • 84865682664 scopus 로고    scopus 로고
    • Joint Density Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge
    • K. Letchworth-Weaver, T. A. Joint Density Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge Phys. Rev. B 2012, 86, 075140
    • (2012) Phys. Rev. B , vol.86 , pp. 075140
    • Letchworth-Weaver, K.1
  • 116
    • 34347335638 scopus 로고    scopus 로고
    • Joint Density-Functional Theory for Electronic Structure of Solvated Systems
    • Petrosyan, S.; Briere, J.-F.; Roundy, D.; Arias, T. Joint Density-Functional Theory for Electronic Structure of Solvated Systems Phys. Rev. B 2007, 75, 205105
    • (2007) Phys. Rev. B , vol.75 , pp. 205105
    • Petrosyan, S.1    Briere, J.-F.2    Roundy, D.3    Arias, T.4
  • 117
    • 84887063670 scopus 로고    scopus 로고
    • The Importance of Nonlinear Fluid Response in Joint Density-Functional Theory Studies of Battery Systems
    • Gunceler, D.; Letchworth-Weaver, K.; Sundararaman, R.; Schwarz, K. a.; Arias, T. a. the Importance of Nonlinear Fluid Response in Joint Density-Functional Theory Studies of Battery Systems Modell. Simul. Mater. Sci. Eng. 2013, 21, 074005
    • (2013) Modell. Simul. Mater. Sci. Eng. , vol.21 , pp. 074005
    • Gunceler, D.1    Letchworth-Weaver, K.2    Sundararaman, R.3
  • 118
    • 84898892656 scopus 로고    scopus 로고
    • Single-Layer Group-IVB Nitride Halides As Promising Photocatalysts
    • Liu, J.; Li, X. B.; Wang, D.; Liu, H.; Peng, P.; Liu, L.-M. Single-Layer Group-IVB Nitride Halides As Promising Photocatalysts J. Mater. Chem. A 2014, 2, 6755-6761
    • (2014) J. Mater. Chem. A , vol.2 , pp. 6755-6761
    • Liu, J.1    Li, X.B.2    Wang, D.3    Liu, H.4    Peng, P.5    Liu, L.-M.6
  • 120
    • 68649099010 scopus 로고    scopus 로고
    • Strain Engineering of Graphenes Electronic Structure
    • Pereira, V.; Castro Neto, A. Strain Engineering of Graphenes Electronic Structure Phys. Rev. Lett.. 2009, 103.
    • (2009) Phys. Rev. Lett. , vol.103
    • Pereira, V.1    Castro Neto, A.2
  • 124
    • 77955301386 scopus 로고    scopus 로고
    • An Overview of Photocells and Photoreactors for Photoelectrochemical Water Splitting
    • Minggu, L. J.; Wan Daud, W. R.; Kassim, M. B. An Overview of Photocells and Photoreactors for Photoelectrochemical Water Splitting Int. J. Hydrogen Energy 2010, 35, 5233-5244
    • (2010) Int. J. Hydrogen Energy , vol.35 , pp. 5233-5244
    • Minggu, L.J.1    Wan Daud, W.R.2    Kassim, M.B.3
  • 125
    • 36749005013 scopus 로고    scopus 로고
    • Charge Transfer Equilibria between Diamond and an Aqueous Oxygen Electrochemical Redox Couple
    • Chakrapani, V.; Angus, J. C.; Anderson, A. B.; Wolter, S. D.; Stoner, B. R.; Sumanasekera, G. U. Charge Transfer Equilibria Between Diamond and an Aqueous Oxygen Electrochemical Redox Couple Science 2007, 318, 1424-1430
    • (2007) Science , vol.318 , pp. 1424-1430
    • Chakrapani, V.1    Angus, J.C.2    Anderson, A.B.3    Wolter, S.D.4    Stoner, B.R.5    Sumanasekera, G.U.6
  • 126
    • 33747867356 scopus 로고    scopus 로고
    • Controlling Charge-Transfer Processes at Semiconductor/liquid Junctions
    • Hilal, H. S.; Turner, J. A. Controlling Charge-Transfer Processes at Semiconductor/liquid Junctions Electrochimica Acta 2006, 51, 6487-6497
    • (2006) Electrochimica Acta , vol.51 , pp. 6487-6497
    • Hilal, H.S.1    Turner, J.A.2
  • 127
    • 84872333981 scopus 로고    scopus 로고
    • Band Offsets and Heterostructures of Two-Dimensional Semiconductors
    • Kang, J.; Tongay, S.; Zhou, J.; Li, J.; Wu, J. Band Offsets and Heterostructures of Two-Dimensional Semiconductors Appl. Phys. Lett. 2013, 102, 012111
    • (2013) Appl. Phys. Lett. , vol.102 , pp. 012111
    • Kang, J.1    Tongay, S.2    Zhou, J.3    Li, J.4    Wu, J.5
  • 132
    • 84912000271 scopus 로고    scopus 로고
    • The Stabilities and Electronic Structures of Single-Layer Bismuth Oxyhalides for Photocatalytic Water Splitting
    • Zhang, X.; Li, B.; Wang, J.; Yuan, Y.; Zhang, Q.; Gao, Z.; Liu, L.-M.; Chen, L. the Stabilities and Electronic Structures of Single-Layer Bismuth Oxyhalides for Photocatalytic Water Splitting Phys. Chem. Chem. Phys. 2014, 16, 25854-25861
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 25854-25861
    • Zhang, X.1    Li, B.2    Wang, J.3    Yuan, Y.4    Zhang, Q.5    Gao, Z.6    Liu, L.-M.7    Chen, L.8
  • 133
    • 84890792924 scopus 로고    scopus 로고
    • Surfactant-Thermal Method to Synthesize a Novel Two-Dimensional Oxochalcogenide
    • Gao, J.; Tay, Q.; Li, P. Z.; Xiong, W. W.; Zhao, Y.; Chen, Z.; Zhang, Q. Surfactant-Thermal Method to Synthesize a Novel Two-Dimensional Oxochalcogenide Chem.-Asian J. 2014, 9, 131-134
    • (2014) Chem.-Asian J. , vol.9 , pp. 131-134
    • Gao, J.1    Tay, Q.2    Li, P.Z.3    Xiong, W.W.4    Zhao, Y.5    Chen, Z.6    Zhang, Q.7


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.