Journal ArticleDOI
Formation of Active Cu-oxo Clusters for Methane Oxidation in Cu-Exchanged Mordenite
Takaaki Ikuno,Sebastian Grundner,Andreas Jentys,Guanna Li,Evgeny A. Pidko,John L. Fulton,Maricruz Sanchez-Sanchez,Johannes A. Lercher,Johannes A. Lercher +8 more
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TLDR
In this article, the selective oxidation of methane to methanol at moderate temperatures has been studied with the use of the Cu-exchanged mordenite (MOR) system.Abstract:
Cu-exchanged zeolites are known to be active in the selective oxidation of methane to methanol at moderate temperatures. Among them, Cu-exchanged mordenite (MOR) is the system that has so far shown...read more
Citations
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Oxygen precursor to the reactive intermediate in methanol synthesis by Cu-ZSM-5
Pieter Vanelderen,Pieter J. Smeets,Ryan G. Hadt,Julia S. Woertink,Robert A. Schoonheydt,Bert F. Sels,Edward I. Solomon +6 more
TL;DR: The mechanism of oxo-active site formation in Cu-ZSM-5 is defined and the formation of an O(2)-precursor of this reactive site with an associated absorption band at 29,000 cm(-1) is reported.
Journal ArticleDOI
Applications of Zeolites to C1 Chemistry: Recent Advances, Challenges, and Opportunities
TL;DR: The key zeolite descriptors that influence catalytic performance, such as framework topologies, nanoconfinement effects, Brønsted acidities, secondary-pore systems, particle sizes, extraframework cations and atoms, hydrophobicity and hydrophilicity, and proximity between acid and metallic sites are discussed to provide a deep understanding of the significance of zeolites to C1 chemistry.
Journal ArticleDOI
Active sites and mechanisms in the direct conversion of methane to methanol using Cu in zeolitic hosts: a critical examination.
Mark A. Newton,Amy J. Knorpp,Vitaly L. Sushkevich,Dennis Palagin,Jeroen A. van Bokhoven,Jeroen A. van Bokhoven +5 more
TL;DR: This critical review of the nature of the active sites in copper containing zeolites for the selective conversion of methane to methanol considers the varied experimental evidence arising from the application of X-ray diffraction, and vibrational, electronic, andX-ray spectroscopies that exist, along with the results of theory.
Journal ArticleDOI
Insights into the Speciation of Cu in the Cu-H-Mordenite Catalyst for the Oxidation of Methane to Methanol
TL;DR: The proton form of Cu-exchanged mordenite (Cu-H-MOR) was prepared via ion-exchange, and the nature of the active Cu species in the cyclic oxidation of CH4 to CH3OH was investigated by high pressure as mentioned in this paper.
Journal ArticleDOI
Methane-to-Methanol via chemical looping – economic potential and guidance for future research
Jean-Paul Lange,Vitaly L. Sushkevichk,Amy J. Knorpp,Jeroen A. van Bokhoven,Jeroen A. van Bokhoven +4 more
TL;DR: In this article, the challenges and opportunities of the methane conversion to methanol via a chemical looping (or redox) process by comparison with the industrial performance criteri...
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method
TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
Journal ArticleDOI
ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT.
Bruce Ravel,Matthew Newville +1 more
TL;DR: A software package for the analysis of X-ray absorption spectroscopy (XAS) data is presented, based on the IFEFFIT library of numerical and XAS algorithms and is written in the Perl programming language using the Perl/Tk graphics toolkit.
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Crystal structure of a membrane-bound metalloenzyme that catalyses the biological oxidation of methane.
TL;DR: The structure of pMMO is determined from the methanotroph Methylococcus capsulatus (Bath) to a resolution of 2.8 Å and provides new insight into the molecular details of biological methane oxidation.