Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces

2019 ◽  
Vol 36 (8) ◽  
pp. 1258-1266 ◽  
Author(s):  
Jae Yul Lim ◽  
Kyeounghak Kim ◽  
Eui Yong Kim ◽  
Jeong Woo Han
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Transition Metal Surfaces ◽  
Nox Adsorption

The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction

2019 ◽  
Vol 21 (16) ◽  
pp. 8434-8444 ◽  
Author(s):  
Paulo C. D. Mendes ◽  
Rafael Costa-Amaral ◽  
Janaina F. Gomes ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
Density Functional ◽  
Dispersion Correction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Oh Groups ◽  
Transition Metal Surfaces ◽  
Hydroxy Groups

Alcohol reactivity is strongly affected by the OH groups. Here, we report the effect of the number and positions of OH groups on the adsorption of C3 molecules on close-packed transition metal surfaces through an ab initio method.

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