Density Functional Theory Study of the Dehydrogenation of Ethanol to Acetaldehyde over the Au-Exchanged ZSM-5 Zeolite: Effect of Surface Oxygen

2014 ◽  
Vol 118 (32) ◽  
pp. 18564-18572 ◽  
Author(s):  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Oxygen ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Effect Of Surface ◽  
Dehydrogenation Of Ethanol

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide over the metal–organic framework NU-1000: a density functional theory study

2020 ◽  
Vol 22 (24) ◽  
pp. 13622-13628 ◽  
Author(s):  
Veerachart Paluka ◽  
Thana Maihom ◽  
Michael Probst ◽  
Jumras Limtrakul
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Organic Framework ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Organic ◽  
Dehydrogenation Of Ethanol ◽  
Organic Framework

Dehydrogenation of ethanol to acetaldehyde with nitrous oxide (N2O) on Fe-supported MOF NU-1000 investigated by means of density functional calculations.

Correlating the surface structure and hydration of a γ-Al2O3 support with the Run (n = 1–4) cluster adsorption behavior: a density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 40459-40473 ◽  
Author(s):  
J. Yang ◽  
H. Wang ◽  
X. Zhao ◽  
Y. L. Li ◽  
W. L. Fan
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Density Functional ◽  
Adsorption Behavior ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Performance ◽  
Al2o3 Support ◽  
Effect Of Surface

Theory configurations consisting of Run (1–4) clusters on a γ-Al2O3 support are constructed to illustrate the effect of surface structure and hydration on adsorption performance.

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