A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst
Abstract
While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, suchmore »
- Authors:
-
[1]
- Univ. of Rochester, Rochester, NY (United States)
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1376622
- Alternate Identifier(s):
- OSTI ID: 1429997
- Report Number(s):
- LA-UR-16-29429
Journal ID: ISSN 1932-7447
- Grant/Contract Number:
- AC05-00OR22725; AC02-06CH11357; AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: 30; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Energy Sciences
Citation Formats
Kneebone, Jared L., Daifuku, Stephanie L., Kehl, Jeffrey A., Wu, Gang, Chung, Hoon T., Hu, Michael Y., Alp, E. Ercan, More, Karren L., Zelenay, Piotr, Holby, Edward F., and Neidig, Michael L. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst. United States: N. p., 2017.
Web. doi:10.1021/acs.jpcc.7b03779.
Kneebone, Jared L., Daifuku, Stephanie L., Kehl, Jeffrey A., Wu, Gang, Chung, Hoon T., Hu, Michael Y., Alp, E. Ercan, More, Karren L., Zelenay, Piotr, Holby, Edward F., & Neidig, Michael L. A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst. United States. https://doi.org/10.1021/acs.jpcc.7b03779
Kneebone, Jared L., Daifuku, Stephanie L., Kehl, Jeffrey A., Wu, Gang, Chung, Hoon T., Hu, Michael Y., Alp, E. Ercan, More, Karren L., Zelenay, Piotr, Holby, Edward F., and Neidig, Michael L. Thu .
"A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst". United States. https://doi.org/10.1021/acs.jpcc.7b03779. https://www.osti.gov/servlets/purl/1376622.
@article{osti_1376622,
title = {A Combined Probe-Molecule, Mössbauer, Nuclear Resonance Vibrational Spectroscopy, and Density Functional Theory Approach for Evaluation of Potential Iron Active Sites in an Oxygen Reduction Reaction Catalyst},
author = {Kneebone, Jared L. and Daifuku, Stephanie L. and Kehl, Jeffrey A. and Wu, Gang and Chung, Hoon T. and Hu, Michael Y. and Alp, E. Ercan and More, Karren L. and Zelenay, Piotr and Holby, Edward F. and Neidig, Michael L.},
abstractNote = {While non-precious metal M-N-C (M = Fe or Co) catalysts have been developed that are effective for the oxygen reduction reaction in polymer electrolyte fuel cells, no consensus has yet been reached regarding the nature of the M sites in these heterogeneous catalysts that are responsible for reaction with dioxygen (O2). While multiple studies have developed correlations between Fe distributions in as-prepared catalysts and ORR activity, the direct identification of sites reactive towards O2 or O2-analog molecules remains a significant challenge. In the present study, we demonstrate a new approach to identifying and characterizing potential Fe active sites in complex ORR catalysts that combines an effective probe molecule (NO(g)) Mössbauer spectroscopy and nuclear resonance vibrational spectroscopy (NRVS) with density functional theory (DFT) calculations. Mössbauer spectroscopic studies demonstrate that NO(g) treatment of electrochemically reduced PANI-57Fe-C leads to selective reaction with only a sub-set of the Fe species present. Nuclear resonance vibrational spectroscopic studies identified new Fe-ligand vibrations associated with the site reactive towards NO(g). DFT calculations of vibrational properties of a small selection of previously proposed active site structures suggest that graphene zig-zag edge hosted Fe-N structures may be responsible for the observed vibrational behavior with NO(g) probe molecules. Moreover, such sites are likely also reactive to O2, possibly serving as the ORR active sites in the synthesized materials.},
doi = {10.1021/acs.jpcc.7b03779},
journal = {Journal of Physical Chemistry. C},
number = 30,
volume = 121,
place = {United States},
year = {Thu Jul 06 00:00:00 EDT 2017},
month = {Thu Jul 06 00:00:00 EDT 2017}
}
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Works referenced in this record:
Diffraction studies of local atomic structure in ferroelectric and superconducting oxides
journal, August 1991
- Egami, T.; Rosenfeld, H. D.; Toby, B. H.
- Ferroelectrics, Vol. 120, Issue 1
Current Understanding of Structure–Processing–Property Relationships in BaTiO 3 –Bi( M )O 3 Dielectrics
journal, September 2016
- Beuerlein, Michaela A.; Kumar, Nitish; Usher, Tedi‐Marie
- Journal of the American Ceramic Society, Vol. 99, Issue 9
Local structure in dipole glasses
journal, March 2016
- Levin, I.; Krayzman, V.; Woicik, J. C.
- Physical Review B, Vol. 93, Issue 10
Recent progress in relaxor ferroelectrics with perovskite structure
journal, January 2006
- Bokov, A. A.; Ye, Z. -G.
- Journal of Materials Science, Vol. 41, Issue 1
Average and local atomic-scale structure in BaZr x Ti 1− x O 3 ( x = 0.10, 0.20, 0.40) ceramics by high-energy x-ray diffraction and Raman spectroscopy
journal, January 2014
- Buscaglia, Vincenzo; Tripathi, Saurabh; Petkov, Valeri
- Journal of Physics: Condensed Matter, Vol. 26, Issue 6
Formation of sodium bismuth titanate-barium titanate during solid-state synthesis
journal, January 2017
- Hou, Dong; Aksel, Elena; Fancher, Chris M.
- Journal of the American Ceramic Society, Vol. 100, Issue 4
Relaxor Characteristics of the Phase Transformation in (1 − x )BaTiO 3 - x Bi(Zn 1/2 Ti 1/2 )O 3 Perovskite Ceramics
journal, August 2013
- Triamnak, Narit; Yimnirun, Rattikorn; Pokorny, Jan
- Journal of the American Ceramic Society
Lead-Free Relaxor Ferroelectrics
journal, December 2011
- Shvartsman, Vladimir V.; Lupascu, Doru C.
- Journal of the American Ceramic Society, Vol. 95, Issue 1
Theoretical Prediction of New High-Performance Lead-Free Piezoelectrics
journal, March 2005
- Baettig, Pio; Schelle, Charles F.; LeSar, Richard
- Chemistry of Materials, Vol. 17, Issue 6
Structure and properties of Fe-modified Na Bi TiO at ambient and elevated temperature
journal, January 2012
- Aksel, Elena; Forrester, Jennifer S.; Kowalski, Benjamin
- Physical Review B, Vol. 85, Issue 2
Dielectric Relaxation in Relaxor Ferroelectrics
journal, April 2012
- Bokov, Alexei A.; Ye, Zuo-Guang
- Journal of Advanced Dielectrics, Vol. 02, Issue 02
The use of diffraction in the characterization of piezoelectric materials
journal, March 2007
- Jones, Jacob L.
- Journal of Electroceramics, Vol. 19, Issue 1
Effects of Ba/Ti ratio on tetragonality, Curie temperature, and dielectric properties of solid-state-reacted BaTiO 3 powder
journal, October 2012
- Chang, Che-Yuan; Wang, Ru-Li; Huang, Chi-Yuen
- Journal of Materials Research, Vol. 27, Issue 23
Dielectric and piezoelecrtic properties of lead-free (Na0.5Bi0.5)TiO3–NaNbO3 ceramics
journal, September 2004
- Li, Yueming; Chen, Wen; Zhou, Jing
- Materials Science and Engineering: B, Vol. 112, Issue 1
Lead-free high-temperature dielectrics with wide operational range
journal, February 2011
- Dittmer, Robert; Jo, Wook; Damjanovic, Dragan
- Journal of Applied Physics, Vol. 109, Issue 3
Electronic and Structural Properties of BiZn 0.5 Ti 0.5 O 3
journal, September 2009
- Miura, Kaoru; Kubota, Makoto; Azuma, Masaki
- Japanese Journal of Applied Physics, Vol. 48, Issue 9
Materials for electrochemical capacitors
journal, November 2008
- Simon, Patrice; Gogotsi, Yury
- Nature Materials, Vol. 7, Issue 11
Ferroelectric/relaxor crossover in compositionally disordered perovskites
journal, January 2006
- Samara, G. A.; Venturini, E. L.
- Phase Transitions, Vol. 79, Issue 1-2
Processing and crystallographic structure of non-equilibrium Si-doped HfO 2
journal, June 2015
- Hou, Dong; Fancher, Chris M.; Zhao, Lili
- Journal of Applied Physics, Vol. 117, Issue 24
Local structure and evolution of relaxor behavior in BaTiO3–Bi(Zn0.5Ti0.5)O3 ceramics
journal, November 2014
- Bootchanont, Atipong; Triamnak, Narit; Rujirawat, Saroj
- Ceramics International, Vol. 40, Issue 9
Average and local structure of the Pb-free ferroelectric perovskites and
journal, December 2015
- Laurita, Geneva; Page, Katharine; Suzuki, Shoichiro
- Physical Review B, Vol. 92, Issue 21
Phase transitions and dielectric properties in Bi(Zn1/2Ti1/2)O3−BaTiO3 perovskite solid solutions
journal, July 2008
- Huang, Chien-Chih; Cann, David P.
- Journal of Applied Physics, Vol. 104, Issue 2
Weakly Coupled Relaxor Behavior of BaTiO 3 -BiScO 3 Ceramics
journal, January 2009
- Ogihara, Hideki; Randall, Clive A.; Trolier-McKinstry, Susan
- Journal of the American Ceramic Society, Vol. 92, Issue 1
In situ characterization of polycrystalline ferroelectrics using x-ray and neutron diffraction
journal, November 2014
- Esteves, Giovanni; Fancher, Chris M.; Jones, Jacob L.
- Journal of Materials Research, Vol. 30, Issue 3
Orbital Correlations in the Pseudocubic and Rhombohedral Phases of
journal, May 2005
- Qiu, Xiangyun; Proffen, Th.; Mitchell, J. F.
- Physical Review Letters, Vol. 94, Issue 17
Lattice, elastic, polarization, and electrostrictive properties of BaTiO3 from first-principles
journal, August 2010
- Wang, J. J.; Meng, F. Y.; Ma, X. Q.
- Journal of Applied Physics, Vol. 108, Issue 3
Pseudo-Jahn–Teller Effect—A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids
journal, January 2013
- Bersuker, Isaac B.
- Chemical Reviews, Vol. 113, Issue 3
Temperature-Stable Dielectrics Based on Chemically Inhomogeneous BaTiO3
journal, April 1984
- Hennings, D.; Rosenstein, G.
- Journal of the American Ceramic Society, Vol. 67, Issue 4
Evaluation of Experimental Resume of BaZr x Ti 1-x O 3 with Perspective to Ferroelectric Relaxor Family: An Overview
journal, January 2011
- Maiti, Tanmoy; Guo, R.; Bhalla, A. S.
- Ferroelectrics, Vol. 425, Issue 1
High temperature dielectric ceramics: a review of temperature-stable high-permittivity perovskites
journal, September 2015
- Zeb, A.; Milne, S. J.
- Journal of Materials Science: Materials in Electronics, Vol. 26, Issue 12
NIH Image to ImageJ: 25 years of image analysis
journal, June 2012
- Schneider, Caroline A.; Rasband, Wayne S.; Eliceiri, Kevin W.
- Nature Methods, Vol. 9, Issue 7
Evaluation of residual stress in BaTiO 3 -based Ni-MLCCs with X7R characteristics
journal, April 2004
- Park, Dong-Ho; Jung, Yeon-Gil; Paik, Ungyu
- Journal of Materials Science: Materials in Electronics, Vol. 15, Issue 4
Base-Metal Electrode-Multilayer Ceramic Capacitors: Past, Present and Future Perspectives
journal, January 2003
- Kishi, Hiroshi; Mizuno, Youichi; Chazono, Hirokazu
- Japanese Journal of Applied Physics, Vol. 42, Issue Part 1, No. 1
Structures of the ferroelectric phases of barium titanate
journal, March 1993
- Kwei, G. H.; Lawson, A. C.; Billinge, S. J. L.
- The Journal of Physical Chemistry, Vol. 97, Issue 10
Pair-distribution functions of ferroelectric perovskites: Direct observation of structural ground states
journal, February 1995
- Kwei, George H.; Billinge, Simon >J. L.; Cheong, S-W.
- Ferroelectrics, Vol. 164, Issue 1
Dielectric Relaxation in BaTiO3-Bi(Zn1/2Ti1/2)O3 Ceramics
journal, December 2011
- Raengthon, Natthaphon; Cann, David P.
- Journal of the American Ceramic Society, Vol. 95, Issue 5
Entropy-stabilized oxides
journal, September 2015
- Rost, Christina M.; Sachet, Edward; Borman, Trent
- Nature Communications, Vol. 6, Issue 1
Femtosecond Resolution of Soft Mode Dynamics in Structural Phase Transitions
journal, October 1992
- Dougherty, T. P.; Wiederrecht, G. P.; Nelson, K. A.
- Science, Vol. 258, Issue 5083
Correlations between tetragonality, polarization, and ionic displacement in -derived ferroelectric perovskite solid solutions
journal, October 2010
- Qi, Tingting; Grinberg, Ilya; Rappe, Andrew M.
- Physical Review B, Vol. 82, Issue 13
Influence of the synthesis conditions on the dielectric properties in the Bi0.5Na0.5TiO3–KTaO3 system
journal, October 2011
- König, Jakob; Spreitzer, Matjaž; Suvorov, Danilo
- Journal of the European Ceramic Society, Vol. 31, Issue 11
Rapid-acquisition pair distribution function (RA-PDF) analysis
journal, November 2003
- Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C.
- Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347
Structural evolution across the insulator-metal transition in oxygen-deficient BaTiO studied using neutron total scattering and Rietveld analysis
journal, August 2011
- Jeong, I. -K.; Lee, Seunghun; Jeong, Se-Young
- Physical Review B, Vol. 84, Issue 6
Local Structural Origins of the Distinct Electronic Properties of Nb-Substituted and
journal, November 2008
- Page, Katharine; Kolodiazhnyi, Taras; Proffen, Thomas
- Physical Review Letters, Vol. 101, Issue 20
First principles calculations, crystal chemistry and properties of ferroelectric perovskites
journal, April 2007
- Grinberg, I.; Rappe, A. M.
- Phase Transitions, Vol. 80, Issue 4-5
Pseudo Jahn–Teller origin of ferroelectric instability in BaTiO3 type perovskites: The Green's function approach and beyond
journal, January 2015
- Polinger, V.; Garcia-Fernandez, P.; Bersuker, I. B.
- Physica B: Condensed Matter, Vol. 457
Correlated rattling-ion origins of dielectric properties in reentrant dipole glasses BaTiO 3 -BiScO 3
journal, November 2015
- Krayzman, Victor; Levin, Igor; Woicik, Joseph C.
- Applied Physics Letters, Vol. 107, Issue 19
Bifurcated Polarization Rotation in Bismuth-Based Piezoelectrics
journal, August 2012
- Keeble, Dean S.; Barney, Emma R.; Keen, David A.
- Advanced Functional Materials, Vol. 23, Issue 2
Atomic displacements in the charge ice pyrochlore studied by neutron total scattering
journal, April 2010
- Shoemaker, Daniel P.; Seshadri, Ram; Hector, Andrew L.
- Physical Review B, Vol. 81, Issue 14
Character of Order-Disorder and Displacive Components in Barium Titanate
journal, July 2004
- Stern, Edward A.
- Physical Review Letters, Vol. 93, Issue 3
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007
- Farrow, C. L.; Juhas, P.; Liu, J. W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
Dielectric Properties of BaTiO 3 -Based Ceramics under High Electric Field
journal, November 2002
- Tsurumi, Takaaki; Adachi, Hiroshige; Kakemoto, Hirofumi
- Japanese Journal of Applied Physics, Vol. 41, Issue Part 1, No. 11B
Local and average structures of BaTiO3-Bi(Zn1/2Ti1/2)O3
journal, November 2016
- Usher, Tedi-Marie; Iamsasri, Thanakorn; Forrester, Jennifer S.
- Journal of Applied Physics, Vol. 120, Issue 18
Phase transitions and ferroelectric properties in BiScO3-Bi(Zn1∕2Ti1∕2)O3-BaTiO3 solid solutions
journal, August 2007
- Huang, Chien-Chih; Cann, David P.; Tan, Xiaoli
- Journal of Applied Physics, Vol. 102, Issue 4
Phase formation of BaTiO3^|^ndash;Bi(Zn1/2Ti1/2)O3 perovskite ceramics
journal, January 2014
- Triamnak, Narit; Brennecka, Geoff L.; Brown-Shaklee, Harlan J.
- Journal of the Ceramic Society of Japan, Vol. 122, Issue 1424
Bi 2 ZnTiO 6 : A Lead-Free Closed-Shell Polar Perovskite with a Calculated Ionic Polarization of 150 μC cm -2
journal, October 2006
- Suchomel, Matthew R.; Fogg, Andrew M.; Allix, Mathieu
- Chemistry of Materials, Vol. 18, Issue 21
How to characterize disorder
journal, May 2016
- Egami, T.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 374
Local atomic structure deviation from average structure of Na Bi TiO : Combined x-ray and neutron total scattering study
journal, March 2013
- Aksel, Elena; Forrester, Jennifer S.; Nino, Juan C.
- Physical Review B, Vol. 87, Issue 10
Materials Challenges Facing Electrical Energy Storage
journal, April 2008
- Whittingham, M. Stanley
- MRS Bulletin, Vol. 33, Issue 4
Local Structure of Ferroelectric Materials
journal, August 2007
- Egami, T.
- Annual Review of Materials Research, Vol. 37, Issue 1
Crystal Symmetry of BaTiO3 Grains in X7R Multilayer Ceramic Capacitors: Crystal Symmetry of BaTiO3 Grains
journal, November 2010
- Lee, Hwan-Wen; Chu, Mike S. H.; Lu, Hong-Yang
- Journal of the American Ceramic Society, Vol. 94, Issue 4
Synthesis, structure and electric properties of a new lead-free ferroelectric solid solution of (1−x)BaTiO3–xBi(Zn2/3Nb1/3)O3
journal, July 2015
- Paterson, Alisa; Wong, Hoi Ting; Liu, Zenghui
- Ceramics International, Vol. 41
Recent advances in non-precious metal catalysis for oxygen-reduction reaction in polymer electrolyte fuelcells
journal, January 2011
- Jaouen, Frédéric; Proietti, Eric; Lefèvre, Michel
- Energy Environ. Sci., Vol. 4, Issue 1, p. 114-130
Nanostructured Nonprecious Metal Catalysts for Oxygen Reduction Reaction
journal, April 2013
- Wu, Gang; Zelenay, Piotr
- Accounts of Chemical Research, Vol. 46, Issue 8
A review on non-precious metal electrocatalysts for PEM fuel cells
journal, January 2011
- Chen, Zhongwei; Higgins, Drew; Yu, Aiping
- Energy & Environmental Science, Vol. 4, Issue 9
Electrocatalysis for Polymer Electrolyte Fuel Cells: Recent Achievements and Future Challenges
journal, April 2012
- Rabis, Annett; Rodriguez, Paramaconi; Schmidt, Thomas J.
- ACS Catalysis, Vol. 2, Issue 5
High-Performance Electrocatalysts for Oxygen Reduction Derived from Polyaniline, Iron, and Cobalt
journal, April 2011
- Wu, G.; More, K. L.; Johnston, C. M.
- Science, Vol. 332, Issue 6028, p. 443-447
Iron-Based Catalysts with Improved Oxygen Reduction Activity in Polymer Electrolyte Fuel Cells
journal, April 2009
- Lefèvre, Michel; Proietti, Eric; Jaouen, Frédéric
- Science, Vol. 324, Issue 5923, p. 71-74
Iron-based cathode catalyst with enhanced power density in polymer electrolyte membrane fuel cells
journal, August 2011
- Proietti, Eric; Jaouen, Frédéric; Lefèvre, Michel
- Nature Communications, Vol. 2, Issue 1
Synthesis–structure–performance correlation for polyaniline–Me–C non-precious metal cathode catalysts for oxygen reduction in fuel cells
journal, January 2011
- Wu, Gang; Johnston, Christina M.; Mack, Nathan H.
- Journal of Materials Chemistry, Vol. 21, Issue 30
Polyaniline-derived Non-Precious Catalyst for the Polymer Electrolyte Fuel Cell Cathode
journal, January 2008
- Wu, Gang; Chen, Zhongwei; Artyushkova, Kateryna
- ECS Transactions, Vol. 16, Issue 2, p. 159-170
Multitechnique Characterization of a Polyaniline–Iron–Carbon Oxygen Reduction Catalyst
journal, July 2012
- Ferrandon, Magali; Kropf, A. Jeremy; Myers, Deborah J.
- The Journal of Physical Chemistry C, Vol. 116, Issue 30
Correlations between Mass Activity and Physicochemical Properties of Fe/N/C Catalysts for the ORR in PEM Fuel Cell via 57 Fe Mössbauer Spectroscopy and Other Techniques
journal, January 2014
- Kramm, Ulrike I.; Lefèvre, Michel; Larouche, Nicholas
- Journal of the American Chemical Society, Vol. 136, Issue 3
Structure of the catalytic sites in Fe/N/C-catalysts for O2-reduction in PEM fuel cells
journal, January 2012
- Kramm, Ulrike I.; Herranz, Juan; Larouche, Nicholas
- Physical Chemistry Chemical Physics, Vol. 14, Issue 33
Molecular Oxygen Reduction in PEM Fuel Cells: Evidence for the Simultaneous Presence of Two Active Sites in Fe-Based Catalysts
journal, August 2002
- Lefèvre, M.; Dodelet, J. P.; Bertrand, P.
- The Journal of Physical Chemistry B, Vol. 106, Issue 34, p. 8705-8713
Identification of catalytic sites for oxygen reduction in iron- and nitrogen-doped graphene materials
journal, August 2015
- Zitolo, Andrea; Goellner, Vincent; Armel, Vanessa
- Nature Materials, Vol. 14, Issue 9
Poisoning the Oxygen Reduction Reaction on Carbon-Supported Fe and Cu Electrocatalysts: Evidence for Metal-Centered Activity
journal, January 2011
- Thorum, Matthew S.; Hankett, Jeanne M.; Gewirth, Andrew A.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 4
Impact of transition metal on nitrogen retention and activity of iron–nitrogen–carbon oxygen reduction catalysts
journal, January 2014
- Ganesan, Selvarani; Leonard, Nathaniel; Barton, Scott Calabrese
- Physical Chemistry Chemical Physics, Vol. 16, Issue 10
Catalysts for the Oxygen Reduction from Heat-Treated Iron(III) Tetramethoxyphenylporphyrin Chloride: Structure and Stability of Active Sites
journal, August 2003
- Schulenburg, Hendrik; Stankov, Svetoslav; Schünemann, Volker
- The Journal of Physical Chemistry B, Vol. 107, Issue 34, p. 9034-9041
Influence of the Electron-Density of FeN[sub 4]-Centers Towards the Catalytic Activity of Pyrolyzed FeTMPPCl-Based ORR-Electrocatalysts
journal, January 2011
- Kramm, U. I.; Abs-Wurmbach, I.; Herrmann-Geppert, I.
- Journal of The Electrochemical Society, Vol. 158, Issue 1
Nature of the Catalytic Centers of Porphyrin-Based Electrocatalysts for the ORR: A Correlation of Kinetic Current Density with the Site Density of Fe−N4 Centers
journal, September 2008
- Koslowski, Ulrike I.; Abs-Wurmbach, Irmgard; Fiechter, Sebastian
- The Journal of Physical Chemistry C, Vol. 112, Issue 39, p. 15356-15366
On Active-Site Heterogeneity in Pyrolyzed Carbon-Supported Iron Porphyrin Catalysts for the Electrochemical Reduction of Oxygen: An In Situ Mössbauer Study
journal, December 2002
- Bouwkamp-Wijnoltz, A. L.; Visscher, W.; van Veen, J. A. R.
- The Journal of Physical Chemistry B, Vol. 106, Issue 50, p. 12993-13001
Degradation by Hydrogen Peroxide of Metal-Nitrogen-Carbon Catalysts for Oxygen Reduction
journal, January 2015
- Goellner, Vincent; Armel, Vanessa; Zitolo, Andrea
- Journal of The Electrochemical Society, Vol. 162, Issue 6
Degradation of Fe/N/C catalysts upon high polarization in acid medium
journal, January 2014
- Goellner, Vincent; Baldizzone, Claudio; Schuppert, Anna
- Phys. Chem. Chem. Phys., Vol. 16, Issue 34
On an Easy Way To Prepare Metal–Nitrogen Doped Carbon with Exclusive Presence of MeN 4 -type Sites Active for the ORR
journal, January 2016
- Kramm, Ulrike I.; Herrmann-Geppert, Iris; Behrends, Jan
- Journal of the American Chemical Society, Vol. 138, Issue 2
In situ electrochemical quantification of active sites in Fe–N/C non-precious metal catalysts
journal, October 2016
- Malko, Daniel; Kucernak, Anthony; Lopes, Thiago
- Nature Communications, Vol. 7, Issue 1
Quantifying the density and utilization of active sites in non-precious metal oxygen electroreduction catalysts
journal, October 2015
- Sahraie, Nastaran Ranjbar; Kramm, Ulrike I.; Steinberg, Julian
- Nature Communications, Vol. 6, Issue 1
VTVH-MCD and DFT Studies of Thiolate Bonding to {FeNO} 7 /{FeO 2 } 8 Complexes of Isopenicillin N Synthase: Substrate Determination of Oxidase versus Oxygenase Activity in Nonheme Fe Enzymes
journal, June 2007
- Brown, Christina D.; Neidig, Michael L.; Neibergall, Matthew B.
- Journal of the American Chemical Society, Vol. 129, Issue 23
Solid-State Structures of Metalloporphyrin NO x Compounds
journal, April 2002
- Wyllie, Graeme R. A.; Scheidt, W. Robert
- Chemical Reviews, Vol. 102, Issue 4
Cryoreduction of the NO-Adduct of Taurine:α-Ketoglutarate Dioxygenase (TauD) Yields an Elusive {FeNO} 8 Species
journal, March 2010
- Ye, Shengfa; Price, John C.; Barr, Eric W.
- Journal of the American Chemical Society, Vol. 132, Issue 13
Activation of α-Keto Acid-Dependent Dioxygenases: Application of an {FeNO} 7 /{FeO 2 } 8 Methodology for Characterizing the Initial Steps of O 2 Activation
journal, November 2011
- Diebold, Adrienne R.; Brown-Marshall, Christina D.; Neidig, Michael L.
- Journal of the American Chemical Society, Vol. 133, Issue 45
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006
- Grimme, Stefan
- Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
Structure of Fe–N x –C Defects in Oxygen Reduction Reaction Catalysts from First-Principles Modeling
journal, June 2014
- Holby, Edward F.; Wu, Gang; Zelenay, Piotr
- The Journal of Physical Chemistry C, Vol. 118, Issue 26
Activity of N-coordinated multi-metal-atom active site structures for Pt-free oxygen reduction reaction catalysis: Role of *OH ligands
journal, March 2015
- Holby, Edward F.; Taylor, Christopher D.
- Scientific Reports, Vol. 5, Issue 1
Iron (III) sulfide particles produced by a polyol method
journal, November 2014
- Shimizu, Ryo; Kubono, Ippei; Kobayashi, Yoshio
- Hyperfine Interactions, Vol. 231, Issue 1-3
New features in the redox coordination chemistry of metal nitrosyls {M–NO+; M–NO; M–NO−(HNO)}
journal, July 2007
- Roncaroli, Federico; Videla, Mariela; Slep, Leonardo D.
- Coordination Chemistry Reviews, Vol. 251, Issue 13-14
Mono- and dinuclear non-heme iron–nitrosyl complexes: Models for key intermediates in bacterial nitric oxide reductases
journal, January 2013
- Berto, Timothy C.; Speelman, Amy L.; Zheng, Sheng
- Coordination Chemistry Reviews, Vol. 257, Issue 1
Structural and Electronic Characterization of Non-Heme Fe(II)–Nitrosyls as Biomimetic Models of the Fe B Center of Bacterial Nitric Oxide Reductase
journal, October 2011
- Berto, Timothy C.; Hoffman, Melissa B.; Murata, Yuki
- Journal of the American Chemical Society, Vol. 133, Issue 42
Structural and Spectroscopic Characterization of a High-Spin {FeNO} 6 Complex with an Iron(IV)−NO − Electronic Structure
journal, April 2016
- Speelman, Amy L.; Zhang, Bo; Krebs, Carsten
- Angewandte Chemie International Edition, Vol. 55, Issue 23
Nuclear resonance vibrational spectroscopy ? NRVS
journal, January 2005
- Scheidt, W.; Durbin, S.; Sage, J.
- Journal of Inorganic Biochemistry, Vol. 99, Issue 1
Vibrational Assignments of Six-Coordinate Ferrous Heme Nitrosyls: New Insight from Nuclear Resonance Vibrational Spectroscopy
journal, November 2008
- Paulat, Florian; Berto, Timothy C.; DeBeer George, Serena
- Inorganic Chemistry, Vol. 47, Issue 24
Nuclear Resonance Vibrational Spectroscopy Applied to [Fe(OEP)(NO)]: The Vibrational Assignments of Five-Coordinate Ferrous Heme−Nitrosyls and Implications for Electronic Structure
journal, March 2010
- Lehnert, Nicolai; Galinato, Mary Grace I.; Paulat, Florian
- Inorganic Chemistry, Vol. 49, Issue 9
Nuclear resonance vibrational spectroscopy reveals the FeS cluster composition and active site vibrational properties of an O 2 -tolerant NAD + -reducing [NiFe] hydrogenase
journal, January 2015
- Lauterbach, Lars; Wang, Hongxin; Horch, Marius
- Chemical Science, Vol. 6, Issue 2
Nuclear Resonance Vibrational Spectroscopy on the FeIVO S=2 Non-Heme Site in TMG3tren: Experimentally Calibrated Insights into Reactivity
journal, March 2011
- Wong, Shaun D.; Bell, Caleb B.; Liu, Lei V.
- Angewandte Chemie International Edition, Vol. 50, Issue 14
Comprehensive Fe–Ligand Vibration Identification in {FeNO} 6 Hemes
journal, December 2014
- Li, Jianfeng; Peng, Qian; Oliver, Allen G.
- Journal of the American Chemical Society, Vol. 136, Issue 52
Spectroscopic and theoretical description of the electronic structure of the S = 3/2 nitrosyl complex of non-heme iron enzymes
journal, November 1992
- Zhang, Yan; Pavlosky, Mark A.; Brown, Carl A.
- Journal of the American Chemical Society, Vol. 114, Issue 23
New Light on NO Bonding in Fe(III) Heme Proteins from Resonance Raman Spectroscopy and DFT Modeling
journal, March 2010
- Soldatova, Alexandra V.; Ibrahim, Mohammed; Olson, John S.
- Journal of the American Chemical Society, Vol. 132, Issue 13
Nitric oxide binding at the mononuclear active site of reduced Pyrococcus furiosus superoxide reductase
journal, March 2003
- Clay, M. D.; Cosper, C. A.; Jenney, F. E.
- Proceedings of the National Academy of Sciences, Vol. 100, Issue 7
Linking structure to function: The search for active sites in non-platinum group metal oxygen reduction reaction catalysts
journal, November 2016
- Holby, Edward F.; Zelenay, Piotr
- Nano Energy, Vol. 29
Works referencing / citing this record:
Electrochemical Evidence for Two Sub-families of FeN x C y Moieties with Concentration-Dependent Cyanide Poisoning
journal, March 2018
- Chung, Min Wook; Chon, Gajeon; Kim, Hyungjun
- ChemElectroChem, Vol. 5, Issue 14
Thermally Driven Structure and Performance Evolution of Atomically Dispersed FeN 4 Sites for Oxygen Reduction
journal, November 2019
- Li, Jiazhan; Zhang, Hanguang; Samarakoon, Widitha
- Angewandte Chemie, Vol. 131, Issue 52
Electrochemical estimation of active site density on a metal-free carbon-based catalyst
journal, January 2019
- Chakraborty, Arup; Bera, Bapi; Priyadarshani, Divya
- RSC Advances, Vol. 9, Issue 1
Achievements, challenges and perspectives on cathode catalysts in proton exchange membrane fuel cells for transportation
journal, July 2019
- Wang, Xiao Xia; Swihart, Mark T.; Wu, Gang
- Nature Catalysis, Vol. 2, Issue 7
Recent Progress of Carbon-Based Materials in Oxygen Reduction Reaction Catalysis
journal, January 2018
- Wang, Yao; Li, Jing; Wei, Zidong
- ChemElectroChem, Vol. 5, Issue 14
57 Fe Mössbauer Spectroscopy Characterization of Electrocatalysts
journal, December 2018
- Kramm, Ulrike I.; Ni, Lingmei; Wagner, Stephan
- Advanced Materials, Vol. 31, Issue 31
Elucidating the Structural Composition of an Fe–N–C Catalyst by Nuclear‐ and Electron‐Resonance Techniques
journal, July 2019
- Wagner, Stephan; Auerbach, Hendrik; Tait, Claudia E.
- Angewandte Chemie, Vol. 131, Issue 31
Crab Shell-Templated Fe and N Co-Doped Mesoporous Carbon Nanofibers as a Highly Efficient Oxygen Reduction Reaction Electrocatalyst
journal, April 2018
- Li, Zhenyi; Hassan, Mehboob; Sun, An
- ChemistrySelect, Vol. 3, Issue 13
Platinum group metal-free catalysts boost cost competitiveness of fuel cell vehicles
journal, July 2019
- Thompson, Simon T.; Papageorgopoulos, Dimitrios
- Nature Catalysis, Vol. 2, Issue 7
Integrating PGM‐Free Catalysts into Catalyst Layers and Proton Exchange Membrane Fuel Cell Devices
journal, December 2018
- Banham, Dustin; Choi, Ja‐Yeon; Kishimoto, Takeaki
- Advanced Materials, Vol. 31, Issue 31
Progress in the Development of Fe‐Based PGM‐Free Electrocatalysts for the Oxygen Reduction Reaction
journal, December 2018
- Martinez, Ulises; Komini Babu, Siddharth; Holby, Edward F.
- Advanced Materials, Vol. 31, Issue 31
Thermally Driven Structure and Performance Evolution of Atomically Dispersed FeN 4 Sites for Oxygen Reduction
journal, November 2019
- Li, Jiazhan; Zhang, Hanguang; Samarakoon, Widitha
- Angewandte Chemie International Edition, Vol. 58, Issue 52
Elucidating the Structural Composition of an Fe–N–C Catalyst by Nuclear‐ and Electron‐Resonance Techniques
journal, July 2019
- Wagner, Stephan; Auerbach, Hendrik; Tait, Claudia E.
- Angewandte Chemie International Edition, Vol. 58, Issue 31
Elucidating the structural composition of a Fe-N-C catalyst by nuclear and electron resonance techniques
text, January 2019
- Wagner, S.; Auerbach, H.; Tait, C. E.
- Freie Universität Berlin