Ethanol Conversion to Ethylene and Acetaldehyde over Rhodium(I) Exchanged Faujasite Zeolite. A QM/MM and Microkinetic Study

2018 ◽  
Vol 122 (5) ◽  
pp. 2783-2795
Author(s):  
Velina Markova ◽  
Graham Rugg ◽  
Agalya Govindasamy ◽  
Alexander Genest ◽  
Notker Rösch
Keyword(s):  
Ethanol Conversion ◽  
Zeolite A ◽  
Faujasite Zeolite

scholarly journals Cation redistribution upon dehydration of Na58Y faujasite zeolite: a joint neutron diffraction and molecular simulation study

2015 ◽  
Vol 41 (16-17) ◽  
pp. 1371-1378 ◽  
Author(s):  
Wilfried Louisfrema ◽  
Benjamin Rotenberg ◽  
Florence Porcher ◽  
Jean-Louis Paillaud ◽  
Pascale Massiani ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Molecular Simulation ◽  
Simulation Study ◽  
Zeolite A ◽  
Cation Redistribution ◽  
Faujasite Zeolite

scholarly journals How CuI and NaI Interact with Faujasite Zeolite? A Theoretical Investigation

2020 ◽  
Vol 124 (51) ◽  
pp. 28026-28037
Author(s):  
Hugo Petitjean ◽  
Christine Lepetit ◽  
Zalfa Nour ◽  
Romuald Poteau ◽  
Iker del Rosal ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Zeolite A ◽  
Faujasite Zeolite

scholarly journals Structure and Reverse Hydrogen Spillover in Mononuclear Au0 and AuI Complexes Bonded to Faujasite Zeolite: A Density Functional Study

2013 ◽  
Vol 2013 ◽  
pp. 1-5
Author(s):  
Ajanta Deka
Keyword(s):  
Oxidation State ◽  
Density Functional ◽  
Hydrogen Spillover ◽  
Functional Study ◽  
Zeolite A ◽  
Functional Theory ◽  
Oh Groups ◽  
Zeolite Support ◽  
State 1 ◽  
Faujasite Zeolite

We have studied the structure of mononuclear gold supported on acidic form of faujasite zeolite in two oxidation states, namely, 0 and +1, using density functional theory. The binding of the gold monomer to the zeolite support is stronger in the oxidation state +1 than in the oxidation state 0. For the oxidation state 0, the hydrogenated clusters AuH/(2H)-FAU, AuH2/H-FAU generated by stepwise reverse hydrogen spillover from bridging OH groups of zeolite are energetically preferred over the Au/(3H)-FAU structure. Reverse hydrogen spillover of all the three acidic protons from the zeolite to the Au monomer did not lead to a stable structure. The calculated reverse hydrogen spillover energy per hydrogen atom for zeolite supported AuH and AuH2 clusters are −10.2 and −5.1 kJ/mol, respectively, in the oxidation state 0, while in the oxidation state +1 it is 20.9 kJ/mol for zeolite supported Au+H cluster.

Nature and Catalytic Role of Extraframework Aluminum in Faujasite Zeolite: A Theoretical Perspective

ACS Catalysis ◽  
2015 ◽  
Vol 5 (11) ◽  
pp. 7024-7033 ◽  
Author(s):  
Chong Liu ◽  
Guanna Li ◽  
Emiel J. M. Hensen ◽  
Evgeny A. Pidko
Keyword(s):  
Theoretical Perspective ◽  
Zeolite A ◽  
Catalytic Role ◽  
Faujasite Zeolite

Relationship between acidity and catalytic reactivity of faujasite zeolite: A periodic DFT study

2016 ◽  
Vol 344 ◽  
pp. 570-577 ◽  
Author(s):  
Chong Liu ◽  
Guanna Li ◽  
Emiel J.M. Hensen ◽  
Evgeny A. Pidko
Keyword(s):  
Dft Study ◽  
Zeolite A ◽  
Catalytic Reactivity ◽  
Periodic Dft ◽  
Faujasite Zeolite

Evidence of a framework induced cation redistribution upon water adsorption in cobalt exchanged X faujasite zeolite: A joint experimental and simulation study

2011 ◽  
Vol 138 (1-3) ◽  
pp. 45-50 ◽  
Author(s):  
Marie Jeffroy ◽  
Elena Borissenko ◽  
Anne Boutin ◽  
Angela Di Lella ◽  
Florence Porcher ◽  
...  
Keyword(s):  
Simulation Study ◽  
Water Adsorption ◽  
Zeolite A ◽  
Cation Redistribution ◽  
Faujasite Zeolite

Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation

2018 ◽  
Vol 137 (12) ◽  
Author(s):  
E. P. Hessou ◽  
W. G. Kanhounnon ◽  
D. Rocca ◽  
H. Monnier ◽  
C. Vallières ◽  
...  
Keyword(s):  
Monovalent Cations ◽  
Zeolite A ◽  
Periodic Dft ◽  
Faujasite Zeolite

The Nature of Chemisorbed CO2 in Zeolite A

2019 ◽  
Author(s):  
Przemyslaw Rzepka ◽  
Zoltán Bacsik ◽  
Andrew J. Pell ◽  
Niklas Hedin ◽  
Aleksander Jaworski
Keyword(s):  
Solid State ◽  
Ir Spectroscopy ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Surface Coverage ◽  
Gas Mixtures ◽  
Mas Nmr ◽  
Significant Fraction ◽  
Zeolite A

Formation of CO<sub>3</sub><sup>2-</sup> and HCO<sub>3</sub><sup>-</sup> species without participation of the framework oxygen atoms upon chemisorption of CO<sub>2</sub> in zeolite |Na<sub>12</sub>|-A is revealed. The transfer of O and H atoms is very likely to have proceeded via the involvement of residual H<sub>2</sub>O or acid groups. A combined study by solid-state <sup>13</sup>C MAS NMR, quantum chemical calculations, and <i>in situ</i> IR spectroscopy showed that the chemisorption mainly occurred by the formation of HCO<sub>3</sub><sup>-</sup>. However, at a low surface coverage of physisorbed and acidic CO<sub>2</sub>, a significant fraction of the HCO<sub>3</sub><sup>-</sup> was deprotonated and transformed into CO<sub>3</sub><sup>2-</sup>. We expect that similar chemisorption of CO<sub>2</sub> would occur for low-silica zeolites and other basic silicates of interest for the capture of CO<sub>2</sub> from gas mixtures.

Synthesis of Zeolite A and Its Application as a High-Capacity Cadmium Ion Ex-changer

2013 ◽  
Vol 33 (11) ◽  
pp. 1862-1869 ◽  
Author(s):  
Chunyan WANG ◽  
Jiti ZHOU ◽  
Junkang HE ◽  
Chuansong HAO ◽  
Yuzhen PAN ◽  
...  
Keyword(s):  
High Capacity ◽  
Zeolite A ◽  
Cadmium Ion
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