Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell

Abstract

The interactions between a surface-adsorbed dye and a soluble redox-active electrolyte species in the dye-sensitized solar cell has a significant impact on the rate of regeneration of photo-oxidized dye molecules and open-circuit voltage of the device. Dyes must therefore be designed to encourage these interfacial interactions, but experimentally resolving how such weak interactions affect electron transfer is challenging. Herein, we use X-ray absorption spectroscopy to confirm halogen bonding can exist at the dye-electrolyte interface. Using a known series of triphenylamine-based dyes bearing halogen substituents geometrically positioned for reaction with halides in solution, halogen bonding was detected only in cases where brominated and iodinated dyes were photo-oxidized. This result implies that weak intermolecular interactions between photo-oxidized dyes and the electrolyte can impact device photovoltages. This result was unexpected considering the low concentration of oxidized dyes (less than 1 in 100,000) under full solar illumination.

Authors:
 [1];  [2];  [2];  [2];  [3];  [3]; ORCiD logo [2]; ORCiD logo [4]
+ Show Author Affiliations
  1. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry and Stewart Blusson Quantum Matter Inst.
  2. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry
  3. Univ. of North Carolina, Chapel Hill, NC (United States). Dept. of Chemistry
  4. Univ. of British Columbia, Vancouver, BC (Canada). Dept. of Chemistry, Stewart Blusson Quantum Matter Inst. and Dept. of Chemical and Biological Engineering
Publication Date:
Research Org.:
University of North Carolina, Chapel Hill, NC (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1523468
Grant/Contract Number:  
SC0013461
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY

Citation Formats

Parlane, Fraser G. L., Mustoe, Chantal, Kellett, Cameron W., Simon, Sarah J., Swords, Wesley B., Meyer, Gerald J., Kennepohl, Pierre, and Berlinguette, Curtis P. Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell. United States: N. p., 2017. Web. doi:10.1038/s41467-017-01726-7.
Copy to clipboard
Parlane, Fraser G. L., Mustoe, Chantal, Kellett, Cameron W., Simon, Sarah J., Swords, Wesley B., Meyer, Gerald J., Kennepohl, Pierre, & Berlinguette, Curtis P. Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell. United States. https://doi.org/10.1038/s41467-017-01726-7
Copy to clipboard
Parlane, Fraser G. L., Mustoe, Chantal, Kellett, Cameron W., Simon, Sarah J., Swords, Wesley B., Meyer, Gerald J., Kennepohl, Pierre, and Berlinguette, Curtis P. Fri . "Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell". United States. https://doi.org/10.1038/s41467-017-01726-7. https://www.osti.gov/servlets/purl/1523468.
Copy to clipboard
@article{osti_1523468,
title = {Spectroscopic detection of halogen bonding resolves dye regeneration in the dye-sensitized solar cell},
author = {Parlane, Fraser G. L. and Mustoe, Chantal and Kellett, Cameron W. and Simon, Sarah J. and Swords, Wesley B. and Meyer, Gerald J. and Kennepohl, Pierre and Berlinguette, Curtis P.},
abstractNote = {The interactions between a surface-adsorbed dye and a soluble redox-active electrolyte species in the dye-sensitized solar cell has a significant impact on the rate of regeneration of photo-oxidized dye molecules and open-circuit voltage of the device. Dyes must therefore be designed to encourage these interfacial interactions, but experimentally resolving how such weak interactions affect electron transfer is challenging. Herein, we use X-ray absorption spectroscopy to confirm halogen bonding can exist at the dye-electrolyte interface. Using a known series of triphenylamine-based dyes bearing halogen substituents geometrically positioned for reaction with halides in solution, halogen bonding was detected only in cases where brominated and iodinated dyes were photo-oxidized. This result implies that weak intermolecular interactions between photo-oxidized dyes and the electrolyte can impact device photovoltages. This result was unexpected considering the low concentration of oxidized dyes (less than 1 in 100,000) under full solar illumination.},
doi = {10.1038/s41467-017-01726-7},
journal = {Nature Communications},
number = 1,
volume = 8,
place = {United States},
year = {Fri Nov 24 00:00:00 EST 2017},
month = {Fri Nov 24 00:00:00 EST 2017}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/s41467-017-01726-7
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science

Figures / Tables:

Fig. 1 Fig. 1: Dye structure and an overview of interfacial electron transfer reactions. Molecular representation of Dye-X on a titanium dioxide (TiO2) particle (not drawn to scale) where different halogen substituents (X= F, Cl, Br, or I) are bound to the TPA portion of the dye. The carboxylate group serves tomore » fix the dye to the TiO2 nanoparticle and directs the halogen substituents towards the soluble nucleophilic species (e.g., iodide)« less
All figures and tables (6 total)
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

The role of databases in support of computational chemistry calculations
journal, October 1996

The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis
journal, May 2009

  • Bui, Thai Thanh Thu; Dahaoui, Slimane; Lecomte, Claude
  • Angewandte Chemie International Edition, Vol. 48, Issue 21
  • DOI: 10.1002/anie.200805739

The Halogen Bond
journal, January 2016

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
journal, February 2016

Halogen Bonding in Supramolecular Chemistry
journal, August 2008

  • Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio
  • Angewandte Chemie International Edition, Vol. 47, Issue 33
  • DOI: 10.1002/anie.200800128

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
journal, January 2009

  • Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 48
  • DOI: 10.1039/b915898g

Halogen Bonding in Supramolecular Chemistry
journal, July 2015

  • Gilday, Lydia C.; Robinson, Sean W.; Barendt, Timothy A.
  • Chemical Reviews, Vol. 115, Issue 15
  • DOI: 10.1021/cr500674c

Parameters Influencing Charge Recombination Kinetics in Dye-Sensitized Nanocrystalline Titanium Dioxide Films
journal, January 2000

  • Haque, Saif A.; Tachibana, Yasuhiro; Willis, Richard L.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 3
  • DOI: 10.1021/jp991085x

Evidence for Interfacial Halogen Bonding
journal, April 2016

  • Swords, Wesley B.; Simon, Sarah J. C.; Parlane, Fraser G. L.
  • Angewandte Chemie International Edition, Vol. 55, Issue 20
  • DOI: 10.1002/anie.201510641

Dye-Sensitized Solar Cells
journal, November 2010

  • Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr900356p

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal, May 1994

  • Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466884

Halogen Bonding Promotes Higher Dye-Sensitized Solar Cell Photovoltages
journal, August 2016

  • Simon, Sarah J. C.; Parlane, Fraser G. L.; Swords, Wesley B.
  • Journal of the American Chemical Society, Vol. 138, Issue 33
  • DOI: 10.1021/jacs.6b06288

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Basis Set Exchange:  A Community Database for Computational Sciences
journal, March 2007

  • Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd
  • Journal of Chemical Information and Modeling, Vol. 47, Issue 3
  • DOI: 10.1021/ci600510j

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal, December 2006

  • Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev
  • The Journal of Physical Chemistry A, Vol. 110, Issue 51
  • DOI: 10.1021/jp065887l

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Correlations between Computation and Experimental Thermodynamics of Halogen Bonding
journal, March 2012

  • Chudzinski, Michael G.; Taylor, Mark S.
  • The Journal of Organic Chemistry, Vol. 77, Issue 7
  • DOI: 10.1021/jo300279m

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

Ligand K-Edge X-ray Absorption Spectroscopy:  A Direct Probe of Ligand−Metal Covalency
journal, December 2000

  • Glaser, Thorsten; Hedman, Britt; Hodgson, Keith O.
  • Accounts of Chemical Research, Vol. 33, Issue 12
  • DOI: 10.1021/ar990125c

Charge Recombination Kinetics in Dye-Sensitized Nanocrystalline Titanium Dioxide Films under Externally Applied Bias
journal, March 1998

  • Haque, Saif A.; Tachibana, Yasuhiro; Klug, David R.
  • The Journal of Physical Chemistry B, Vol. 102, Issue 10
  • DOI: 10.1021/jp973335k

Ligand K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand-Metal Bonding: Charge Donation and Covalency in Copper-Chloride Systems
journal, September 1994

  • Shadle, Susan E.; Hedman, Britt; Hodgson, Keith O.
  • Inorganic Chemistry, Vol. 33, Issue 19
  • DOI: 10.1021/ic00097a009

An atomistic picture of the regeneration process in dye sensitized solar cells
journal, March 2010

  • Schiffmann, F.; VandeVondele, J.; Hutter, J.
  • Proceedings of the National Academy of Sciences, Vol. 107, Issue 11
  • DOI: 10.1073/pnas.0913277107

Vectorial electron injection into transparent semiconductor membranes and electric field effects on the dynamics of light-induced charge separation
journal, November 1990

  • O'Regan, Brian.; Moser, Jacques.; Anderson, Marc.
  • The Journal of Physical Chemistry, Vol. 94, Issue 24
  • DOI: 10.1021/j100387a017

How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
journal, December 1996

  • Simon, Sílvia; Duran, Miquel; Dannenberg, J. J.
  • The Journal of Chemical Physics, Vol. 105, Issue 24
  • DOI: 10.1063/1.472902

Halogen bonding in solution
journal, January 2012

All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms
journal, May 2008

  • Pantazis, Dimitrios A.; Chen, Xian-Yang; Landis, Clark R.
  • Journal of Chemical Theory and Computation, Vol. 4, Issue 6
  • DOI: 10.1021/ct800047t

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

X-ray absorption methods for the determination of Ru–Cl bond covalency in olefin metathesis catalysts: On the normalization of chlorine K-edges in ruthenium complexes
journal, June 2006

  • Delgado-Jaime, Mario Ulises; Conrad, Jay C.; Fogg, Deryn E.
  • Inorganica Chimica Acta, Vol. 359, Issue 9
  • DOI: 10.1016/j.ica.2005.12.058

Determination of Sensitizer Regeneration Efficiency in Dye-Sensitized Solar Cells
journal, August 2013

  • Li, Feng; Jennings, James Robert; Wang, Qing
  • ACS Nano, Vol. 7, Issue 9
  • DOI: 10.1021/nn403714s

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Charge Recombination in Dye-Sensitized Nanocrystalline TiO 2 Solar Cells
journal, April 1997

  • Huang, S. Y.; Schlichthörl, G.; Nozik, A. J.
  • The Journal of Physical Chemistry B, Vol. 101, Issue 14
  • DOI: 10.1021/jp962377q

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Light-Induced Redox Reactions in Nanocrystalline Systems
journal, January 1995

  • Hagfeldt, Anders.; Graetzel, Michael.
  • Chemical Reviews, Vol. 95, Issue 1
  • DOI: 10.1021/cr00033a003

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
journal, October 1991

  • O'Regan, Brian; Grätzel, Michael
  • Nature, Vol. 353, Issue 6346, p. 737-740
  • DOI: 10.1038/353737a0

Atomic Level Resolution of Dye Regeneration in the Dye-Sensitized Solar Cell
journal, January 2013

  • Robson, Kiyoshi C. D.; Hu, Ke; Meyer, Gerald J.
  • Journal of the American Chemical Society, Vol. 135, Issue 5
  • DOI: 10.1021/ja311640f

Kinetic Resolution of Charge Recombination and Electric Fields at the Sensitized TiO 2 Interface
journal, October 2015

  • Ward, Cassandra L.; O’Donnell, Ryan M.; DiMarco, Brian N.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 45
  • DOI: 10.1021/acs.jpcc.5b08617

Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells
journal, January 2012

  • Li, Xiaoe; Reynal, Anna; Barnes, Piers
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp43347h

Dye Dependent Regeneration Dynamics in Dye Sensitized Nanocrystalline Solar Cells:  Evidence for the Formation of a Ruthenium Bipyridyl Cation/Iodide Intermediate
journal, May 2007

  • Clifford, John N.; Palomares, Emilio; Nazeeruddin, Md. K.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 17
  • DOI: 10.1021/jp067458t

An Acetylacetonate-Based Semiconductor−Sensitizer Linkage
journal, January 1996

  • Heimer, Todd A.; D'Arcangelis, Samuel T.; Farzad, Fereshteh
  • Inorganic Chemistry, Vol. 35, Issue 18
  • DOI: 10.1021/ic960419j

Halogen bonding—a key step in charge recombination of the dye-sensitized solar cell
journal, January 2011

  • Tuikka, Matti; Hirva, Pipsa; Rissanen, Kari
  • Chemical Communications, Vol. 47, Issue 15
  • DOI: 10.1039/c1cc10491h

Donor–π–acceptor organic hybrid TiO2 interfaces for solar energy conversion
journal, June 2014

Computation of Graphlet Orbits for Nodes and Edges in Sparse Graphs
journal, January 2016

  • Hočevar, Tomaž; Demčar, Janez
  • Journal of Statistical Software, Vol. 71, Issue 10
  • DOI: 10.18637/jss.v071.i10

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

  • van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
  • The Journal of Chemical Physics, Vol. 105, Issue 15
  • DOI: 10.1063/1.472460

Efficiency Limitations in Dye-Sensitized Solar Cells Caused by Inefficient Sensitizer Regeneration
journal, July 2011

  • Jennings, James R.; Liu, Yeru; Wang, Qing
  • The Journal of Physical Chemistry C, Vol. 115, Issue 30
  • DOI: 10.1021/jp2053053

Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds
journal, January 2005

  • Solomon, Edward I.; Hedman, Britt; Hodgson, Keith O.
  • Coordination Chemistry Reviews, Vol. 249, Issue 1-2
  • DOI: 10.1016/j.ccr.2004.03.020

Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition
journal, December 2014

  • Robinson, Sean W.; Mustoe, Chantal L.; White, Nicholas G.
  • Journal of the American Chemical Society, Vol. 137, Issue 1
  • DOI: 10.1021/ja511648d

Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells
journal, August 2011

  • Lobello, Maria Grazia; Fantacci, Simona; De Angelis, Filippo
  • The Journal of Physical Chemistry C, Vol. 115, Issue 38
  • DOI: 10.1021/jp2049475

Characteristics of the Iodide/Triiodide Redox Mediator in Dye-Sensitized Solar Cells
journal, November 2009

  • Boschloo, Gerrit; Hagfeldt, Anders
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900138m

Towards a General Scale of Nucleophilicity?
journal, June 2006

  • Phan, Thanh Binh; Breugst, Martin; Mayr, Herbert
  • Angewandte Chemie International Edition, Vol. 45, Issue 23
  • DOI: 10.1002/anie.200600542

Kinetics of electron self-exchange reactions between metalloporphyrin sites in submicrometer polymeric films on electrodes
journal, April 1987

  • White, B. A.; Murray, R. W.
  • Journal of the American Chemical Society, Vol. 109, Issue 9
  • DOI: 10.1021/ja00243a005

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Relativistic regular two‐component Hamiltonians
journal, September 1993

  • Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466059

Thermodynamics of Halogen Bonding in Solution: Substituent, Structural, and Solvent Effects
journal, February 2010

  • Sarwar, Mohammed G.; Dragisic, Bojan; Salsberg, Lee J.
  • Journal of the American Chemical Society, Vol. 132, Issue 5
  • DOI: 10.1021/ja9086352

Relativistic total energy using regular approximations
journal, December 1994

  • van Lenthe, E.; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 101, Issue 11
  • DOI: 10.1063/1.467943

Kinetic and Energetic Paradigms for Dye-Sensitized Solar Cells: Moving from the Ideal to the Real
journal, November 2009

  • O’Regan, Brian C.; Durrant, James R.
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900145z

Blueprint XAS : a Matlab -based toolbox for the fitting and analysis of XAS spectra
journal, December 2009

  • Delgado-Jaime, Mario Ulises; Mewis, Craig Philip; Kennepohl, Pierre
  • Journal of Synchrotron Radiation, Vol. 17, Issue 1
  • DOI: 10.1107/S0909049509046561

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003

  • Cossi, Maurizio; Rega, Nadia; Scalmani, Giovanni
  • Journal of Computational Chemistry, Vol. 24, Issue 6
  • DOI: 10.1002/jcc.10189

Fundamental and Applied Aspects of Anodic Chlorine Production
book, January 1982

The Nature of Halogen⋅⋅⋅Halogen Interactions: A Model Derived from Experimental Charge-Density Analysis
journal, May 2009

  • Bui, Thai Thanh Thu; Dahaoui, Slimane; Lecomte, Claude
  • Angewandte Chemie, Vol. 121, Issue 21
  • DOI: 10.1002/ange.200805739

Evidence for Interfacial Halogen Bonding
journal, April 2016

  • Swords, Wesley B.; Simon, Sarah J. C.; Parlane, Fraser G. L.
  • Angewandte Chemie, Vol. 128, Issue 20
  • DOI: 10.1002/ange.201510641

Towards a General Scale of Nucleophilicity?
journal, June 2006

  • Phan, Thanh Binh; Breugst, Martin; Mayr, Herbert
  • Angewandte Chemie International Edition, Vol. 45, Issue 23
  • DOI: 10.1002/anie.200600542

Halogen Bonding in Supramolecular Chemistry
journal, August 2008

  • Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio
  • Angewandte Chemie International Edition, Vol. 47, Issue 33
  • DOI: 10.1002/anie.200800128

Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
journal, April 2003

  • Cossi, Maurizio; Rega, Nadia; Scalmani, Giovanni
  • Journal of Computational Chemistry, Vol. 24, Issue 6
  • DOI: 10.1002/jcc.10189

Effect of the damping function in dispersion corrected density functional theory
journal, March 2011

  • Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars
  • Journal of Computational Chemistry, Vol. 32, Issue 7
  • DOI: 10.1002/jcc.21759

Investigations on the E/Z-isomerism of neonicotinoids
journal, July 2020

Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds
journal, January 2005

  • Solomon, Edward I.; Hedman, Britt; Hodgson, Keith O.
  • Coordination Chemistry Reviews, Vol. 249, Issue 1-2
  • DOI: 10.1016/j.ccr.2004.03.020

X-ray absorption methods for the determination of Ru–Cl bond covalency in olefin metathesis catalysts: On the normalization of chlorine K-edges in ruthenium complexes
journal, June 2006

  • Delgado-Jaime, Mario Ulises; Conrad, Jay C.; Fogg, Deryn E.
  • Inorganica Chimica Acta, Vol. 359, Issue 9
  • DOI: 10.1016/j.ica.2005.12.058

The Halogen Bond
journal, January 2016

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions
journal, February 2016

Kinetic Resolution of Charge Recombination and Electric Fields at the Sensitized TiO 2 Interface
journal, October 2015

  • Ward, Cassandra L.; O’Donnell, Ryan M.; DiMarco, Brian N.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 45
  • DOI: 10.1021/acs.jpcc.5b08617

Characteristics of the Iodide/Triiodide Redox Mediator in Dye-Sensitized Solar Cells
journal, November 2009

  • Boschloo, Gerrit; Hagfeldt, Anders
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900138m

Kinetic and Energetic Paradigms for Dye-Sensitized Solar Cells: Moving from the Ideal to the Real
journal, November 2009

  • O’Regan, Brian C.; Durrant, James R.
  • Accounts of Chemical Research, Vol. 42, Issue 11
  • DOI: 10.1021/ar900145z

Ligand K-Edge X-ray Absorption Spectroscopy:  A Direct Probe of Ligand−Metal Covalency
journal, December 2000

  • Glaser, Thorsten; Hedman, Britt; Hodgson, Keith O.
  • Accounts of Chemical Research, Vol. 33, Issue 12
  • DOI: 10.1021/ar990125c

Basis Set Exchange:  A Community Database for Computational Sciences
journal, March 2007

  • Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd
  • Journal of Chemical Information and Modeling, Vol. 47, Issue 3
  • DOI: 10.1021/ci600510j

Light-Induced Redox Reactions in Nanocrystalline Systems
journal, January 1995

  • Hagfeldt, Anders.; Graetzel, Michael.
  • Chemical Reviews, Vol. 95, Issue 1
  • DOI: 10.1021/cr00033a003

Halogen Bonding in Supramolecular Chemistry
journal, July 2015

  • Gilday, Lydia C.; Robinson, Sean W.; Barendt, Timothy A.
  • Chemical Reviews, Vol. 115, Issue 15
  • DOI: 10.1021/cr500674c

Dye-Sensitized Solar Cells
journal, November 2010

  • Hagfeldt, Anders; Boschloo, Gerrit; Sun, Licheng
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr900356p

Ligand K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand-Metal Bonding: Charge Donation and Covalency in Copper-Chloride Systems
journal, September 1994

  • Shadle, Susan E.; Hedman, Britt; Hodgson, Keith O.
  • Inorganic Chemistry, Vol. 33, Issue 19
  • DOI: 10.1021/ic00097a009

Vectorial electron injection into transparent semiconductor membranes and electric field effects on the dynamics of light-induced charge separation
journal, November 1990

  • O'Regan, Brian.; Moser, Jacques.; Anderson, Marc.
  • The Journal of Physical Chemistry, Vol. 94, Issue 24
  • DOI: 10.1021/j100387a017

Kinetics of electron self-exchange reactions between metalloporphyrin sites in submicrometer polymeric films on electrodes
journal, April 1987

  • White, B. A.; Murray, R. W.
  • Journal of the American Chemical Society, Vol. 109, Issue 9
  • DOI: 10.1021/ja00243a005

Atomic Level Resolution of Dye Regeneration in the Dye-Sensitized Solar Cell
journal, January 2013

  • Robson, Kiyoshi C. D.; Hu, Ke; Meyer, Gerald J.
  • Journal of the American Chemical Society, Vol. 135, Issue 5
  • DOI: 10.1021/ja311640f

Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition
journal, December 2014

  • Robinson, Sean W.; Mustoe, Chantal L.; White, Nicholas G.
  • Journal of the American Chemical Society, Vol. 137, Issue 1
  • DOI: 10.1021/ja511648d

Halogen Bonding Promotes Higher Dye-Sensitized Solar Cell Photovoltages
journal, August 2016

  • Simon, Sarah J. C.; Parlane, Fraser G. L.; Swords, Wesley B.
  • Journal of the American Chemical Society, Vol. 138, Issue 33
  • DOI: 10.1021/jacs.6b06288

Correlations between Computation and Experimental Thermodynamics of Halogen Bonding
journal, March 2012

  • Chudzinski, Michael G.; Taylor, Mark S.
  • The Journal of Organic Chemistry, Vol. 77, Issue 7
  • DOI: 10.1021/jo300279m

On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions
journal, December 2006

  • Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev
  • The Journal of Physical Chemistry A, Vol. 110, Issue 51
  • DOI: 10.1021/jp065887l

Computational Spectroscopy Characterization of the Species Involved in Dye Oxidation and Regeneration Processes in Dye-Sensitized Solar Cells
journal, August 2011

  • Lobello, Maria Grazia; Fantacci, Simona; De Angelis, Filippo
  • The Journal of Physical Chemistry C, Vol. 115, Issue 38
  • DOI: 10.1021/jp2049475

Efficiency Limitations in Dye-Sensitized Solar Cells Caused by Inefficient Sensitizer Regeneration
journal, July 2011

  • Jennings, James R.; Liu, Yeru; Wang, Qing
  • The Journal of Physical Chemistry C, Vol. 115, Issue 30
  • DOI: 10.1021/jp2053053

Charge Recombination in Dye-Sensitized Nanocrystalline TiO 2 Solar Cells
journal, April 1997

  • Huang, S. Y.; Schlichthörl, G.; Nozik, A. J.
  • The Journal of Physical Chemistry B, Vol. 101, Issue 14
  • DOI: 10.1021/jp962377q

Parameters Influencing Charge Recombination Kinetics in Dye-Sensitized Nanocrystalline Titanium Dioxide Films
journal, January 2000

  • Haque, Saif A.; Tachibana, Yasuhiro; Willis, Richard L.
  • The Journal of Physical Chemistry B, Vol. 104, Issue 3
  • DOI: 10.1021/jp991085x

Determination of Sensitizer Regeneration Efficiency in Dye-Sensitized Solar Cells
journal, August 2013

  • Li, Feng; Jennings, James Robert; Wang, Qing
  • ACS Nano, Vol. 7, Issue 9
  • DOI: 10.1021/nn403714s

A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
journal, October 1991

  • O'Regan, Brian; Grätzel, Michael
  • Nature, Vol. 353, Issue 6346, p. 737-740
  • DOI: 10.1038/353737a0

Non covalent interactions in RNA and DNA base pairs: a quantum-mechanical study of the coupling between solvent and electronic density
journal, January 2009

  • Lipparini, Filippo; Scalmani, Giovanni; Mennucci, Benedetta
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 48
  • DOI: 10.1039/b915898g

Measured binding coefficients for iodine and ruthenium dyes; implications for recombination in dye sensitised solar cells
journal, January 2012

  • Li, Xiaoe; Reynal, Anna; Barnes, Piers
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 44
  • DOI: 10.1039/c2cp43347h

Halogen bonding in solution
journal, January 2012

Probing covalency in halogen bonds through donor K-edge X-ray absorption spectroscopy: polyhalides as coordination complexes
journal, January 2017

  • Mustoe, Chantal L.; Gunabalasingam, Mathusan; Yu, Darren
  • Faraday Discussions, Vol. 203
  • DOI: 10.1039/c7fd00076f

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

A new mixing of Hartree–Fock and local density‐functional theories
journal, January 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464304

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Relativistic total energy using regular approximations
journal, December 1994

  • van Lenthe, E.; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 101, Issue 11
  • DOI: 10.1063/1.467943

How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
journal, December 1996

  • Simon, Sílvia; Duran, Miquel; Dannenberg, J. J.
  • The Journal of Chemical Physics, Vol. 105, Issue 24
  • DOI: 10.1063/1.472902

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Development and exploration of a new methodology for the fitting and analysis of XAS data
journal, December 2009

  • Delgado-Jaime, Mario Ulises; Kennepohl, Pierre
  • Journal of Synchrotron Radiation, Vol. 17, Issue 1
  • DOI: 10.1107/s090904950904655x
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Nanoarchitectures in dye-sensitized solar cells: metal oxides, oxide perovskites and carbon-based materials
    journal, January 2018

    • Shaikh, Jasmin S.; Shaikh, Navajsharif S.; Mali, Sawanta S.
    • Nanoscale, Vol. 10, Issue 11
    • DOI: 10.1039/c7nr08350e

    Halogen-Bond Assisted Photoinduced Electron Transfer
    journal, November 2019

      Sort by:
      [ × clear filter / sort ]

      Figures / Tables found in this record:

      Fig. 1 (p. 2)figure
      Fig. 2 (p. 3)figure
      Fig. 3 (p. 4)figure
      Fig. 4 (p. 5)figure
      Fig. 5 (p. 5)figure
      Fig. 6 (p. 6)figure
        [ × clear filter / sort ]
        Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

        Similar Records in DOE PAGES and OSTI.GOV collections: