Nonaqueous Solvent Adsorption on Transition Metal Surfaces with Density Functional Theory: Interaction of N,N-Dimethylformamide (DMF), Tetrahydrofuran (THF), and Dimethyl Sulfoxide (DMSO) with Ag, Cu, Pt, Rh, and Re Surfaces

2021 ◽  
Author(s):  
Thomas Ludwig ◽  
Aayush R. Singh ◽  
Jens K. Nørskov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Dimethyl Sulfoxide ◽  
Metal Surfaces ◽  
Density Functional ◽  
Nonaqueous Solvent ◽  
Functional Theory ◽  
Transition Metal Surfaces ◽  
Solvent Adsorption

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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