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.

Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections

2016 ◽  
Vol 120 (24) ◽  
pp. 4231-4240 ◽  
Author(s):  
Larissa Zibordi-Besse ◽  
Polina Tereshchuk ◽  
Anderson S. Chaves ◽  
Juarez L. F. Da Silva
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Water Adsorption ◽  
Van Der Waals ◽  
Functional Theory ◽  
Atom Clusters

Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods

2019 ◽  
Vol 45 (14-15) ◽  
pp. 1163-1172 ◽  
Author(s):  
Ojus Mohan ◽  
Quang Thang Trinh ◽  
Arghya Banerjee ◽  
Samir H. Mushrif
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Functional Theory ◽  
Transition Metal Surfaces

C-N coupling on transition metal surfaces: A density functional theory study

2011 ◽  
Vol 135 (12) ◽  
pp. 124707 ◽  
Author(s):  
Jaime Gómez-Díaz ◽  
Crisa Vargas-Fuentes ◽  
Núria López
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Transition Metal Surfaces
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