scholarly journals Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites: A comparative periodic DFT study for several silver loadings

2019 ◽  
Vol 485 ◽  
pp. 56-63 ◽  
Author(s):  
H. Jabraoui ◽  
E.P. Hessou ◽  
S. Chibani ◽  
L. Cantrel ◽  
S. Lebègue ◽  
...  
Keyword(s):  
Dft Study ◽  
Iodine Compounds ◽  
Volatile Organic ◽  
Periodic Dft

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study

2016 ◽  
Vol 18 (36) ◽  
pp. 25574-25581 ◽  
Author(s):  
Siwar Chibani ◽  
Mouheb Chebbi ◽  
Sébastien Lebègue ◽  
Laurent Cantrel ◽  
Michael Badawi
Keyword(s):  
Dft Study ◽  
Inhibiting Effect ◽  
Iodine Compounds ◽  
Periodic Dft

Decreasing the Si/Al ratio in silver exchanged mordenite drastically limits the potential inhibiting effect of H2O and CO on the adsorption of I2 and ICH3, and allows a spontaneous dissociation of I2 leading to the formation of AgI complexes.

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

Structure sensitivity of double bond isomerization of butene over MgO surfaces: A periodic DFT study

2011 ◽  
Vol 974 (1-3) ◽  
pp. 52-56 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Jing Dong ◽  
Su Liu ◽  
Zai-Ku Xie
Keyword(s):  
Double Bond ◽  
Structure Sensitivity ◽  
Dft Study ◽  
Double Bond Isomerization ◽  
Periodic Dft

scholarly journals Front Cover: Periodic DFT Study of the Effects of Co‐Crystallization on a N‐Salicylideneaniline Molecular Switch (ChemPhysChem 19/2019)

ChemPhysChem ◽  
2019 ◽  
Vol 20 (19) ◽  
pp. 2398-2398
Author(s):  
Jean Quertinmont ◽  
Tom Leyssens ◽  
Johan Wouters ◽  
Benoît Champagne
Keyword(s):  
Molecular Switch ◽  
Dft Study ◽  
Front Cover ◽  
Periodic Dft
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