Methylation of olefins with ketene in zeotypes and its implications for the direct conversion of syngas to light olefins: a periodic DFT study

2016 ◽  
Vol 6 (17) ◽  
pp. 6644-6649 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Zai-Ku Xie
Keyword(s):  
Theoretical Calculations ◽  
Direct Conversion ◽  
Acid Strength ◽  
Dft Study ◽  
Light Olefins ◽  
Periodic Dft

Theoretical calculations suggested that the associative pathway other than the dissociative pathway dominates the methylation of tetramethylethene with ketene in H-SAPO-34, and the former pathway is more sensitive to acid strength than the latter one in CHA-structured zeotypes.

scholarly journals Utilization of SAPO-18 or SAPO-35 in the bifunctional catalyst for the direct conversion of syngas to light olefins

RSC Advances ◽  
2021 ◽  
Vol 11 (23) ◽  
pp. 13876-13884
Author(s):  
Yuxuan Huang ◽  
Hongfang Ma ◽  
Zhiqiang Xu ◽  
Weixin Qian ◽  
Haitao Zhang ◽  
...  
Keyword(s):  
Direct Conversion ◽  
Bifunctional Catalyst ◽  
Light Olefins

SAPO-18 and SAPO-35 were synthesized and utilized as the zeotype in the bifunctional catalyst for the STO process, respectively.

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

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
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