scholarly journals Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

2013 ◽  
Vol 15 (5) ◽  
pp. 053046 ◽  
Author(s):  
Wei Liu ◽  
Victor G Ruiz ◽  
Guo-Xu Zhang ◽  
Biswajit Santra ◽  
Xinguo Ren ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Transition Metal Surfaces

scholarly journals Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Nanoscale ◽  
2014 ◽  
Vol 6 (18) ◽  
pp. 10850-10858 ◽  
Author(s):  
Alexander Kaiser ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Marcel Ritter ◽  
Frank Hagelberg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Surface ◽  
Self Assembly ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anchor Points

A density functional theory study accounting for van der Waals interactions reveals the potential of either using metal surface vacancies as anchor points for the design of 2D patterns of adsorbate molecules or vice versa using adsorbate monolayers to design vacancy patterns.

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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