A Periodic DFT Study of the Synergistic Mechanisms between Extraframework Aluminum Species and Bro̷nsted Acid Sites in HY Zeolites

2020 ◽  
Vol 59 (7) ◽  
pp. 2736-2744 ◽  
Author(s):  
Jian Zheng ◽  
Yucai Qin ◽  
Qiang Li ◽  
Li Zhang ◽  
Xionghou Gao ◽  
...  
Keyword(s):  
Acid Sites ◽  
Dft Study ◽  
Hy Zeolites ◽  
Periodic Dft

Nature of Acid Sites in Silica-Supported Zirconium Oxide: A Combined Experimental and Periodic DFT Study

2015 ◽  
Vol 119 (27) ◽  
pp. 15150-15159 ◽  
Author(s):  
Juan-Manuel Arce-Ramos ◽  
Lars C. Grabow ◽  
Brent E. Handy ◽  
María-Guadalupe Cárdenas-Galindo
Keyword(s):  
Zirconium Oxide ◽  
Acid Sites ◽  
Dft Study ◽  
Periodic Dft

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 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
Sign in / Sign up

Export Citation Format

Share Document