Density functional theory study of the methanol adsorption and dissociation on CuO(111) surface

2014 ◽  
Vol 313 ◽  
pp. 777-783 ◽  
Author(s):  
Shujuan Sun ◽  
Yanji Wang ◽  
Qiusheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Methanol Adsorption ◽  
Adsorption And Dissociation

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.

CH2I2 adsorption and dissociation on Ag(111) surface using density functional theory study

2008 ◽  
Vol 461 (1-3) ◽  
pp. 47-52 ◽  
Author(s):  
Bo-Tao Teng ◽  
Wei-Xin Huang ◽  
Feng-Min Wu ◽  
Xiao-Dong Wen ◽  
Shi-Yu Jiang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption And Dissociation

Adsorption and Dissociation of the O2 on W(111) Surface: A Density Functional Theory Study

2010 ◽  
Vol 10 (11) ◽  
pp. 7196-7199 ◽  
Author(s):  
Meng Hsiung Weng ◽  
Jin Yuan Hsieh ◽  
Shin Pon Ju ◽  
Jee Gong Chang ◽  
Hsin Tsung Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption And Dissociation
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