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

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

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

2008 ◽  
Vol 14 (17) ◽  
pp. 5168-5177 ◽  
Author(s):  
Pierre Mignon ◽  
Evgeny A. Pidko ◽  
Rutger A. Van Santen ◽  
Paul Geerlings ◽  
Robert A. Schoonheydt
Keyword(s):  
Zeolite Y ◽  
Alkali Cation ◽  
Dft Study ◽  
Periodic Dft

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

scholarly journals Periodic DFT Study of the Thermodynamic Properties and Stability of Schoepite and Metaschoepite Mineral Phases

2018 ◽  
Vol 3 (1) ◽  
pp. 17-28 ◽  
Author(s):  
Francisco Colmenero ◽  
Ana María Fernández ◽  
Joaquín Cobos ◽  
Vicente Timón
Keyword(s):  
Thermodynamic Properties ◽  
Dft Study ◽  
Mineral Phases ◽  
Periodic Dft

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
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