메뉴 건너뛰기




Volumn 117, Issue 23, 2013, Pages 12366-12372

Water-free proton conduction in hexakis(p -Phosphonatophenyl)benzene nanochannels

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-PRINCIPLES MOLECULAR DYNAMICS; HUMIDITY CONDITIONS; HYDROGEN BOND NETWORKS; ORIENTATION FLUCTUATION; PHOSPHONIC ACID GROUPS; PROTON CONDUCTION MECHANISMS; PROTON EXCHANGE FUEL CELLS; QUASI-ONE-DIMENSIONAL;

EID: 84879118126     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4035024     Document Type: Article
Times cited : (16)

References (53)
  • 2
    • 0035891321 scopus 로고    scopus 로고
    • Materials for Fuel-Cell Technologies
    • Steele, B. C.; Heinzel, A. Materials for Fuel-Cell Technologies Nature 2001, 414, 345-352
    • (2001) Nature , vol.414 , pp. 345-352
    • Steele, B.C.1    Heinzel, A.2
  • 3
    • 0036202246 scopus 로고    scopus 로고
    • The Nature of Proton Transport in Fully Hydrated Nafion
    • Paddison, S. J.; Paul, R. The Nature of Proton Transport in Fully Hydrated Nafion Phys. Chem. Chem. Phys. 2002, 4, 1158-1163
    • (2002) Phys. Chem. Chem. Phys. , vol.4 , pp. 1158-1163
    • Paddison, S.J.1    Paul, R.2
  • 4
    • 17544391414 scopus 로고    scopus 로고
    • Non-Fluorinated Polymer Materials for Proton Exchange Membrane Fuel Cells
    • Rozière, J.; Jones, D. J. Non-Fluorinated Polymer Materials for Proton Exchange Membrane Fuel Cells Annu. Rev. Mater. Res. 2003, 33, 503-555
    • (2003) Annu. Rev. Mater. Res. , vol.33 , pp. 503-555
    • Rozieìre, J.1    Jones, D.J.2
  • 5
    • 0031034836 scopus 로고    scopus 로고
    • On the Quantum Nature of the Shared Proton in Hydrogen Bonds
    • Tuckerman, M. E.; Marx, D.; Klein, M. L.; Parrinello, M. On the Quantum Nature of the Shared Proton in Hydrogen Bonds Science 1997, 275, 817-820
    • (1997) Science , vol.275 , pp. 817-820
    • Tuckerman, M.E.1    Marx, D.2    Klein, M.L.3    Parrinello, M.4
  • 6
    • 7544235790 scopus 로고    scopus 로고
    • Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology
    • Kreuer, K.-D.; Paddison, S. J.; Spohr, E.; Schuster, M. F. H. Transport in Proton Conductors for Fuel-Cell Applications: Simulations, Elementary Reactions, and Phenomenology Chem. Rev. 2004, 104, 4637-4678
    • (2004) Chem. Rev. , vol.104 , pp. 4637-4678
    • Kreuer, K.-D.1    Paddison, S.J.2    Spohr, E.3    Schuster, M.F.H.4
  • 7
    • 47749121057 scopus 로고    scopus 로고
    • Molecular Dynamics Simulations of Heptyl Phosphonic Acid: A Potential Polymer Component for Fuel Cell Polymer Membrane
    • Roy, S.; Ataol, T. M.; Müller-Plathe, F. Molecular Dynamics Simulations of Heptyl Phosphonic Acid: A Potential Polymer Component for Fuel Cell Polymer Membrane J. Phys. Chem. B 2008, 112, 7403-7409
    • (2008) J. Phys. Chem. B , vol.112 , pp. 7403-7409
    • Roy, S.1    Ataol, T.M.2    Müller-Plathe, F.3
  • 8
    • 24344493992 scopus 로고    scopus 로고
    • About the Choice of the Protogenic Group in PEM Separator Materials for Intermediate Temperature, Low Humidity Operation: A Critical Comparison of Sulfonic Acid, Phosphonic Acid and Imidazole Functionalized Model Compounds
    • Schuster, M.; Rager, T.; Noda, A.; Kreuer, K. D.; Maier, J. About the Choice of the Protogenic Group in PEM Separator Materials for Intermediate Temperature, Low Humidity Operation: A Critical Comparison of Sulfonic Acid, Phosphonic Acid and Imidazole Functionalized Model Compounds Fuel Cells 2005, 5, 355-365
    • (2005) Fuel Cells , vol.5 , pp. 355-365
    • Schuster, M.1    Rager, T.2    Noda, A.3    Kreuer, K.D.4    Maier, J.5
  • 9
    • 67649238134 scopus 로고    scopus 로고
    • Aspects of the Proton Transfer in Liquid Phosphonic Acid
    • Joswig, J.-O.; Seifert, G. Aspects of the Proton Transfer in Liquid Phosphonic Acid J. Phys. Chem. B 2009, 113, 8475-8480
    • (2009) J. Phys. Chem. B , vol.113 , pp. 8475-8480
    • Joswig, J.-O.1    Seifert, G.2
  • 10
    • 68549104219 scopus 로고    scopus 로고
    • Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters
    • Vilčiauskas, L.; Paddison, S. J.; Kreuer, K.-D. Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters J. Phys. Chem. A 2009, 113, 9193-9201
    • (2009) J. Phys. Chem. A , vol.113 , pp. 9193-9201
    • Vilčiauskas, L.1    Paddison, S.J.2    Kreuer, K.-D.3
  • 14
    • 84862866331 scopus 로고    scopus 로고
    • Proton Conduction: Hopping along Hydrogen Bonds
    • Vuilleumier, R.; Borgis, D. Proton Conduction: Hopping along Hydrogen Bonds Nat. Chem. 2012, 4, 432-433
    • (2012) Nat. Chem. , vol.4 , pp. 432-433
    • Vuilleumier, R.1    Borgis, D.2
  • 15
    • 0033521203 scopus 로고    scopus 로고
    • Self-Assembly of a Radially Functionalized Hexagonal Molecule: Hexakis(4-hydroxyphenyl)benzene
    • Kobayashi, K.; Shirasaka, T.; Sato, A.; Horn, E.; Furukawa, N. Self-Assembly of a Radially Functionalized Hexagonal Molecule: Hexakis(4-hydroxyphenyl)benzene Angew. Chem., Int. Ed. 1999, 38, 3483-3486
    • (1999) Angew. Chem., Int. Ed. , vol.38 , pp. 3483-3486
    • Kobayashi, K.1    Shirasaka, T.2    Sato, A.3    Horn, E.4    Furukawa, N.5
  • 16
    • 33646360853 scopus 로고    scopus 로고
    • An Adamantane-based Tetraphosphonic Acid That Forms an Open Diamondoid Net via a Hydrogen-Bonded Phosphonic Acid-Water Cluster
    • Jones, K. M. E.; Mahmoudkhani, A. H.; Chandler, B. D.; Shimizu, G. K. H. An Adamantane-based Tetraphosphonic Acid That Forms an Open Diamondoid Net via a Hydrogen-Bonded Phosphonic Acid-Water Cluster CrystEngComm 2006, 8, 303-305
    • (2006) CrystEngComm , vol.8 , pp. 303-305
    • Jones, K.M.E.1    Mahmoudkhani, A.H.2    Chandler, B.D.3    Shimizu, G.K.H.4
  • 17
    • 61549084976 scopus 로고    scopus 로고
    • 1,3,5-Benzene-tri-p-Phenylphosphonic Acid. A New Building Block in Supramolecular Chemistry
    • Beckmann, J.; Rüttinger, R.; Schwich, T. 1,3,5-Benzene-tri-p- Phenylphosphonic Acid. A New Building Block in Supramolecular Chemistry Cryst. Growth Des. 2008, 8, 3271-3276
    • (2008) Cryst. Growth Des. , vol.8 , pp. 3271-3276
    • Beckmann, J.1    Rüttinger, R.2    Schwich, T.3
  • 20
    • 33744477635 scopus 로고    scopus 로고
    • Solid-State NMR Study of Two Classic Proton Conducting Polymers: Nafion and Sulfonated Poly(ether ether ketone)s
    • Ye, G.; Janzen, N.; Goward, G. R. Solid-State NMR Study of Two Classic Proton Conducting Polymers: Nafion and Sulfonated Poly(ether ether ketone)s Macromolecules 2006, 39, 3283-3290
    • (2006) Macromolecules , vol.39 , pp. 3283-3290
    • Ye, G.1    Janzen, N.2    Goward, G.R.3
  • 21
    • 33947193569 scopus 로고    scopus 로고
    • 2 Composites by Solid State NMR and Pulse Field Gradient NMR
    • 2 Composites by Solid State NMR and Pulse Field Gradient NMR Macromolecules 2007, 40, 1529-1537
    • (2007) Macromolecules , vol.40 , pp. 1529-1537
    • Ye, G.1    Hayden, C.A.2    Goward, G.R.3
  • 22
    • 83055165846 scopus 로고    scopus 로고
    • Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations
    • Yu, T. H.; Sha, Y.; Liu, W.-G.; Merinov, B. V.; Shirvanian, P.; Goddard, W. A., III Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations J. Am. Chem. Soc. 2011, 133, 19857-19863
    • (2011) J. Am. Chem. Soc. , vol.133 , pp. 19857-19863
    • Yu, T.H.1    Sha, Y.2    Liu, W.-G.3    Merinov, B.V.4    Shirvanian, P.5    Goddard Iii., W.A.6
  • 23
    • 34247253298 scopus 로고    scopus 로고
    • Engineering Hydrogen-Bonded Molecular Crystals built from Derivatives of Hexaphenylbenzene and Related Compounds
    • Maly, K. E.; Gagnon, E.; Maris, T.; Wuest, J. D. Engineering Hydrogen-Bonded Molecular Crystals built from Derivatives of Hexaphenylbenzene and Related Compounds J. Am. Chem. Soc. 2007, 129, 4306-4322
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 4306-4322
    • Maly, K.E.1    Gagnon, E.2    Maris, T.3    Wuest, J.D.4
  • 24
    • 34548548847 scopus 로고    scopus 로고
    • High Resolution Solid State NMR Studies of Poly(Vinyl Phosphonicic Acid) Proton Conducting Polymer: Molecular Structure and Proton Dynamics
    • Lee, Y. J.; Bingöl, B.; Murakhtina, T.; Sebastiani, D.; Meyer, W. H.; Wegner, G.; Spiess, H. W. High Resolution Solid State NMR Studies of Poly(Vinyl Phosphonicic Acid) Proton Conducting Polymer: Molecular Structure and Proton Dynamics J. Phys. Chem. B 2007, 111, 9711-9721
    • (2007) J. Phys. Chem. B , vol.111 , pp. 9711-9721
    • Lee, Y.J.1    Bingöl, B.2    Murakhtina, T.3    Sebastiani, D.4    Meyer, W.H.5    Wegner, G.6    Spiess, H.W.7
  • 26
    • 35948939425 scopus 로고    scopus 로고
    • On the Role ofWater in Intermolecular Proton-Transfer Reactions
    • Siwick, B. J.; Bakker, H. J. On the Role ofWater in Intermolecular Proton-Transfer Reactions J. Am. Chem. Soc. 2007, 129, 13412-13420
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 13412-13420
    • Siwick, B.J.1    Bakker, H.J.2
  • 27
    • 79952767370 scopus 로고    scopus 로고
    • Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from ab Initio Molecular Dynamics Simulations
    • Ludueña, G. A.; Kühne, T. D.; Sebastiani, D. Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from ab Initio Molecular Dynamics Simulations Chem. Mater. 2011, 23, 1424-1429
    • (2011) Chem. Mater. , vol.23 , pp. 1424-1429
    • Ludueña, G.A.1    Kühne, T.D.2    Sebastiani, D.3
  • 28
    • 79960550211 scopus 로고    scopus 로고
    • Comment on "mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations"
    • Vilčiauskas, L.; Kreuer, K.-D. Comment on "Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations" Chem. Mater. 2011, 23, 3377-3378
    • (2011) Chem. Mater. , vol.23 , pp. 3377-3378
    • Vilčiauskas, L.1    Kreuer, K.-D.2
  • 29
    • 79960522438 scopus 로고    scopus 로고
    • Reply to Comment on "mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations"
    • Ludueña, G. A.; Kühne, T. D.; Sebastiani, D. Reply to Comment on "Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations" Chem. Mater. 2011, 23, 3379-3380
    • (2011) Chem. Mater. , vol.23 , pp. 3379-3380
    • Ludueña, G.A.1    Kühne, T.D.2    Sebastiani, D.3
  • 31
    • 84863011754 scopus 로고    scopus 로고
    • Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds
    • Shokri, A.; Schmidt, J.; Wang, X.-B.; Kass, S. R. Hydrogen Bonded Arrays: The Power of Multiple Hydrogen Bonds J. Am. Chem. Soc. 2012, 134, 2094-2099
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 2094-2099
    • Shokri, A.1    Schmidt, J.2    Wang, X.-B.3    Kass, S.R.4
  • 32
    • 84857711312 scopus 로고    scopus 로고
    • NMR Detection of pH-Dependent Histidine-Water Proton Exchange Reveals the Conduction Mechanism of a Transmembrane Proton Channel
    • Hu, F.; Schmidt-Rohr, K.; Hong, M. NMR Detection of pH-Dependent Histidine-Water Proton Exchange Reveals the Conduction Mechanism of a Transmembrane Proton Channel J. Am. Chem. Soc. 2012, 134, 3703-3713
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 3703-3713
    • Hu, F.1    Schmidt-Rohr, K.2    Hong, M.3
  • 35
    • 84859135524 scopus 로고    scopus 로고
    • Promotion of Low-Humidity Proton Conduction by Controlling Hydrophilicity in Layered Metal-Organic Frameworks
    • Sadakiyo, M.; Okawa, H.; Shigematsu, A.; Ohba, M.; Yamada, T.; Kitagawa, H. Promotion of Low-Humidity Proton Conduction by Controlling Hydrophilicity in Layered Metal-Organic Frameworks J. Am. Chem. Soc. 2012, 134, 5472-5475
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 5472-5475
    • Sadakiyo, M.1    Okawa, H.2    Shigematsu, A.3    Ohba, M.4    Yamada, T.5    Kitagawa, H.6
  • 36
    • 33645941402 scopus 로고
    • The OPLS [Optimized Potentials for Liquid Simulations] Potential Functions for Proteins, Energy Minimizations for Crystals of Cyclic Peptides and Crambin
    • Jorgensen, W. L.; Tirado-Rives, J. The OPLS [Optimized Potentials for Liquid Simulations] Potential Functions for Proteins, Energy Minimizations for Crystals of Cyclic Peptides and Crambin J. Am. Chem. Soc. 1988, 110, 1657-1666
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 1657-1666
    • Jorgensen, W.L.1    Tirado-Rives, J.2
  • 38
    • 33846086933 scopus 로고    scopus 로고
    • Canonical Sampling through Velocity Rescaling
    • Bussi, G.; Donadio, D.; Parrinello, M. Canonical Sampling through Velocity Rescaling J. Chem. Phys. 2007, 126, 014101
    • (2007) J. Chem. Phys. , vol.126 , pp. 014101
    • Bussi, G.1    Donadio, D.2    Parrinello, M.3
  • 39
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 40
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 41
    • 51149210200 scopus 로고
    • The Density Functional Formalism, Its Applications and Prospects
    • Jones, R. O.; Gunnarsson, O. The Density Functional Formalism, Its Applications and Prospects Rev. Mod. Phys. 1989, 61, 689-746
    • (1989) Rev. Mod. Phys. , vol.61 , pp. 689-746
    • Jones, R.O.1    Gunnarsson, O.2
  • 42
    • 0037426171 scopus 로고    scopus 로고
    • An Efficient Orbital Transformation Method for Electronic Structure Calculations
    • VandeVondele, J.; Hutter, J. An Efficient Orbital Transformation Method for Electronic Structure Calculations J. Chem. Phys. 2003, 118, 4365-4369
    • (2003) J. Chem. Phys. , vol.118 , pp. 4365-4369
    • Vandevondele, J.1    Hutter, J.2
  • 43
    • 0942288237 scopus 로고    scopus 로고
    • Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules
    • Kolafa, J. Time-Reversible Always Stable Predictor-Corrector Method for Molecular Dynamics of Polarizable Molecules J. Comput. Chem. 2004, 25, 335-342
    • (2004) J. Comput. Chem. , vol.25 , pp. 335-342
    • Kolafa, J.1
  • 44
    • 25144446255 scopus 로고    scopus 로고
    • Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals
    • Krack, M. Pseudopotentials for H to Kr Optimized for Gradient-Corrected Exchange-Correlation Functionals Theor. Chem. Acc. 2005, 114, 145-152
    • (2005) Theor. Chem. Acc. , vol.114 , pp. 145-152
    • Krack, M.1
  • 45
    • 15344345714 scopus 로고    scopus 로고
    • QUICKSTEP: Fast and Accurate Density Functional Calculations using a Mixed Gaussian and Plane Waves Approach
    • VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. QUICKSTEP: Fast and Accurate Density Functional Calculations using a Mixed Gaussian and Plane Waves Approach Comput. Phys. Commun. 2005, 167, 103-128
    • (2005) Comput. Phys. Commun. , vol.167 , pp. 103-128
    • Vandevondele, J.1    Krack, M.2    Mohamed, F.3    Parrinello, M.4    Chassaing, T.5    Hutter, J.6
  • 46
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior Phys. Rev. A 1988, 38, 3098-3100
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 47
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 48
    • 0000620023 scopus 로고    scopus 로고
    • A Hybrid Gaussian and PlaneWave Density Functional Scheme
    • Lippert, G.; Hutter, J.; Parrinello, M. A Hybrid Gaussian and PlaneWave Density Functional Scheme Mol. Phys. 1997, 92, 477-487
    • (1997) Mol. Phys. , vol.92 , pp. 477-487
    • Lippert, G.1    Hutter, J.2    Parrinello, M.3
  • 49
    • 34648843516 scopus 로고    scopus 로고
    • Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases
    • VandeVondele, J.; Hutter, J. Gaussian Basis Sets for Accurate Calculations on Molecular Systems in Gas and Condensed Phases J. Chem. Phys. 2007, 127, 114105
    • (2007) J. Chem. Phys. , vol.127 , pp. 114105
    • Vandevondele, J.1    Hutter, J.2
  • 50
    • 0000083717 scopus 로고    scopus 로고
    • Relativistic Separable Dual-Space Gaussian Pseudopotentials from H to Rn
    • Hartwigsen, C.; Goedecker, S.; Hutter, J. Relativistic Separable Dual-Space Gaussian Pseudopotentials from H to Rn Phys. Rev. B 1998, 58, 3641-3662
    • (1998) Phys. Rev. B , vol.58 , pp. 3641-3662
    • Hartwigsen, C.1    Goedecker, S.2    Hutter, J.3
  • 51
    • 0000160164 scopus 로고    scopus 로고
    • Separable Dual-Space Gaussian Pseudopotentials
    • Goedecker, S.; Teter, M.; Hutter, J. Separable Dual-Space Gaussian Pseudopotentials Phys. Rev. B 1996, 54, 1703-1710
    • (1996) Phys. Rev. B , vol.54 , pp. 1703-1710
    • Goedecker, S.1    Teter, M.2    Hutter, J.3
  • 52
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type Density Functional constructed with a Long-Range Dispersion Correction
    • Grimme, S. Semiempirical GGA-type Density Functional constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 53
    • 84856054199 scopus 로고    scopus 로고
    • Hydrogen Bond Networks: Structure and Dynamics via First-Principles Spectroscopy
    • Schiffmann, C.; Sebastiani, D. Hydrogen Bond Networks: Structure and Dynamics via First-Principles Spectroscopy Phys. Status Solidi B 2012, 249, 368-375
    • (2012) Phys. Status Solidi B , vol.249 , pp. 368-375
    • Schiffmann, C.1    Sebastiani, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.