Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction

2012 ◽  
Vol 116 (46) ◽  
pp. 24695-24705 ◽  
Author(s):  
Polina Tereshchuk ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Water Adsorption ◽  
Van Der Waals ◽  
Functional Theory ◽  
Transition Metal Surfaces

scholarly journals Methanol dissociation on bimetallic surfaces: validity of the general Brønsted–Evans–Polanyi relationship for O–H bond cleavage

RSC Advances ◽  
2016 ◽  
Vol 6 (22) ◽  
pp. 18695-18702 ◽  
Author(s):  
José L. C. Fajín ◽  
M. Natália D. S. Cordeiro ◽  
José R. B. Gomes
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Bond Cleavage ◽  
Density Functional Theory Calculations ◽  
Moderate Activity ◽  
Functional Theory ◽  
Bimetallic Surfaces ◽  
Transition Metal Surfaces

Density functional theory calculations were used to study the dissociation of the O–H bond in methanol on several bimetallic transition metal surfaces, composed of elements showing high or moderate activity towards this reaction, namely, Ni, Rh, Ru, Ir, Pd, Au, Zn and Cu.

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