A density functional theory analysis of trends in glycerol decomposition on close-packed transition metal surfaces

2013 ◽  
Vol 15 (17) ◽  
pp. 6475 ◽  
Author(s):  
Bin Liu ◽  
Jeffrey Greeley
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Theory Analysis ◽  
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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