A Periodic Density Functional Theory Study on Methanol Adsorption in HSAPO-34 Zeolites

2021 ◽  
pp. 138532
Author(s):  
Zishen Wang ◽  
Xiaofang Chen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methanol Adsorption

scholarly journals DENSITY FUNCTIONAL THEORY STUDY OF METHANOL ADSORPTION AND DISSOCIATION ON 2Cu/ZnO CATALYST SURFACE

2018 ◽  
Vol 55 (6A) ◽  
pp. 120
Author(s):  
Vo Thanh Cong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalyst Surface ◽  
Reaction Pathway ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methanol Adsorption ◽  
Bond Scission ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of methanol (CH3OH) on the cluster with two copper atoms (2Cu) supported over ZnO catalyst surface were investigated using the density functional theory (DFT). The performance of 2Cu adsorbed on ZnOsurface to obtain model of the 2Cu/ZnO catalyst surface. The most stable site of CH3OH with configuration and energy of adsorption was investigated. The reaction pathway of CH3OH dissociation via bond scission of the O–H, C–H and C–O to form methoxide, hydroxymethyl and methyl was examined, respectively. The obtained calculations pointed out that O–H bond scission is found to be the most favorable pathway on 2Cu/ZnO catalyst surface.

Sign in / Sign up

Export Citation Format

Share Document