Coordination and activation of nitrous oxide by iron zeolites

[1]  M. Dusselier,et al.  Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond. , 2018, Journal of the American Chemical Society.

[2]  B. Sels,et al.  Second-Sphere Effects on Methane Hydroxylation in Cu-Zeolites. , 2018, Journal of the American Chemical Society.

[3]  K. Hodgson,et al.  Structural characterization of a non-heme iron active site in zeolites that hydroxylates methane , 2018, Proceedings of the National Academy of Sciences.

[4]  B. Sels,et al.  Iron and Copper Active Sites in Zeolites and Their Correlation to Metalloenzymes. , 2017, Chemical reviews.

[5]  B. Sels,et al.  Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations. , 2017, Inorganic chemistry.

[6]  E. Pidko Toward the Balance between the Reductionist and Systems Approaches in Computational Catalysis: Model versus Method Accuracy for the Description of Catalytic Systems , 2017 .

[7]  M. Dincǎ,et al.  Dynamic structural flexibility of Fe-MOF-5 evidenced by 57Fe Mössbauer spectroscopy , 2017 .

[8]  I. Hermans,et al.  Computationally Exploring Confinement Effects in the Methane-to-Methanol Conversion Over Iron-Oxo Centers in Zeolites , 2016 .

[9]  Edward I. Solomon,et al.  The active site of low-temperature methane hydroxylation in iron-containing zeolites , 2016, Nature.

[10]  Robert G. Bell,et al.  Advances in Theory and Their Application within the Field of Zeolite Chemistry , 2015 .

[11]  Craig M. Brown,et al.  Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites. , 2014, Nature chemistry.

[12]  B. Sels,et al.  [Cu2O]2+ active site formation in Cu-ZSM-5: geometric and electronic structure requirements for N2O activation. , 2014, Journal of the American Chemical Society.

[13]  Xiuliang Sun,et al.  Study on the direct decomposition of nitrous oxide over Fe-beta zeolites: From experiment to theory , 2011 .

[14]  Zhigang Lei,et al.  Charge Transfer Analysis on the Direct Decomposition of Nitrous Oxide over Fe-BEA Zeolite: An Experimental and Density Functional Study , 2011 .

[15]  W. Harman,et al.  A structurally characterized nitrous oxide complex of vanadium. , 2011, Journal of the American Chemical Society.

[16]  Toon Verstraelen,et al.  TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics , 2010, J. Chem. Inf. Model..

[17]  S. Grimme,et al.  A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.

[18]  Biaohua Chen,et al.  Adsorption of NO and N2O on Fe-BEA and H-BEA zeolites , 2010 .

[19]  W. Tolman Binding and Activation of N2O at Transition‐Metal Centers: Recent Mechanistic Insights , 2010 .

[20]  W. Tolman Binding and activation of N2O at transition-metal centers: recent mechanistic insights. , 2010, Angewandte Chemie.

[21]  K. Morokuma,et al.  An experimental and density functional study of the Sb-C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3] , 2009 .

[22]  B. Sels,et al.  A [Cu2O]2+ core in Cu-ZSM-5, the active site in the oxidation of methane to methanol , 2009, Proceedings of the National Academy of Sciences.

[23]  S. Bordiga,et al.  Adsorption and reactivity of nitrogen oxides (NO2, NO, N2O) on Fe-zeolites , 2009 .

[24]  C. Lamberti,et al.  Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts. , 2007, Physical chemistry chemical physics : PCCP.

[25]  C. Walsh,et al.  Non-heme Fe(IV)-oxo intermediates. , 2007, Accounts of chemical research.

[26]  E. Kondratenko,et al.  Mechanism and kinetics of direct N2O decomposition over Fe-MFI zeolites with different iron speciation from temporal analysis of products. , 2006, The journal of physical chemistry. B.

[27]  L. Kiwi-Minsker,et al.  Low Temperature Decomposition of Nitrous Oxide over Fe/ZSM-5: Modelling of the Dynamic Behaviour , 2005 .

[28]  A. Bell,et al.  Efficient methods for finding transition states in chemical reactions: comparison of improved dimer method and partitioned rational function optimization method. , 2005, The Journal of chemical physics.

[29]  Michele Parrinello,et al.  Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..

[30]  N. Lehnert,et al.  Spectroscopic properties and electronic structure of pentammineruthenium(II) dinitrogen oxide and corresponding nitrosyl complexes: binding mode of N(2)O and reactivity. , 2004, Inorganic chemistry.

[31]  N. Lehnert,et al.  Spectroscopic properties and electronic structure of pentammineruthenium(II) dinitrogen oxide and corresponding nitrosyl complexes: binding mode of N(2)O and reactivity. , 2004, Inorganic chemistry.

[32]  A. Bell,et al.  Nitrous oxide decomposition and surface oxygen formation on Fe-ZSM-5 , 2004 .

[33]  Carsten Krebs,et al.  The first direct characterization of a high-valent iron intermediate in the reaction of an alpha-ketoglutarate-dependent dioxygenase: a high-spin FeIV complex in taurine/alpha-ketoglutarate dioxygenase (TauD) from Escherichia coli. , 2003, Biochemistry.

[34]  Frank Neese,et al.  Prediction and interpretation of the 57Fe isomer shift in Mössbauer spectra by density functional theory , 2002 .

[35]  C. Lamberti,et al.  Evolution of Extraframework Iron Species in Fe Silicalite: 1. Effect of Fe Content, Activation Temperature, and Interaction with Redox Agents , 2002 .

[36]  A. Bell,et al.  Studies of N2O Adsorption and Decomposition on Fe–ZSM-5 , 2002 .

[37]  E. S. Ma,et al.  The Nitrous Oxide Complex, RuCl2(η1-N2O)(P−N)(PPh3) (P−N = [o-(N,N-Dimethylamino)phenyl]diphenylphosphine); Low Temperature Conversion of N2O to N2 and O2 , 2001 .

[38]  G. Henkelman,et al.  Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points , 2000 .

[39]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[40]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[41]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[42]  Hafner,et al.  Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.

[43]  V. Sobolev,et al.  Catalytic Properties of ZSM-5 Zeolites in N2O Decomposition: The Role of Iron , 1993 .

[44]  V. Romannikov,et al.  Oxidation of benzene to phenol by nitrous oxide over Fe-ZSM-5 zeolites , 1992 .

[45]  V. Sobolev,et al.  The role of iron in N2O decomposition on ZSM-5 zeolite and reactivity of the surface oxygen formed , 1990 .

[46]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[47]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[48]  Rudolph A. Marcus,et al.  Theoretical relations among rate constants, barriers, and Broensted slopes of chemical reactions , 1968 .

[49]  A. Stone,et al.  Mössbauer Spectrum of Fe2+ in a Square‐Planar Environment , 1967 .

[50]  R. Welsh,et al.  LETTERS TO THE EDITOR A measurement of the lifetime of the 14.4 kev level of 57Fe , 1966 .

[51]  Frank Neese,et al.  The ORCA program system , 2012 .

[52]  Takehiko Shimanouchi,et al.  Tables of molecular vibrational frequencies. Consolidated volume II , 1972 .

[53]  Yoshiki Ogawa,et al.  Tables of molecular vibrational frequencies , 1972 .