scholarly journals Alkali metal adsorption on metal surfaces: new insights from new tools

2021 ◽  
Author(s):  
Arjun Raghavan ◽  
Louie Slocombe ◽  
Alexander Spreinat ◽  
David J. Ward ◽  
William Allison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Spin Echo ◽  
Density Functional Theory Calculations ◽  
Adsorption Site ◽  
Metal Adsorption ◽  
Functional Theory

A combined study of density functional theory calculations and 3He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.

scholarly journals THEORY OF ALKALI-METAL ADSORPTION ON CLOSE-PACKED METAL SURFACES

1995 ◽  
Vol 02 (03) ◽  
pp. 317-343 ◽  
Author(s):  
CATHERINE STAMPFL ◽  
MATTHIAS SCHEFFLER
Keyword(s):  
Alkali Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Metal Adsorption ◽  
Functional Theory ◽  
Plane Wave Method ◽  
Key Issues ◽  
Surface Green Function ◽  
Low Coverage

Results of recent density-functional-theory calculations for alkali-metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu are studied with the self-consistent surface Green-function method by which the pure adsorbate-substrate interaction may be analyzed. Higher coverage ordered adlayers of K on Al(111) , Na on Al(111) , and Na on Al(001) are treated using the ab initio pseudopotential plane-wave method which affords the prediction of coverage-dependent stable and metastable adsorbate geometries and phase transitions of the adsorbate layers. Together, these studies give insight and understanding into current key issues in alkali-metal adsorption, namely, the nature of the adsorbate-substrate bond at low coverage and the occurrence of hitherto unanticipated adsorbate geometries, and the associated electronic properties.

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

2016 ◽  
Vol 4 (46) ◽  
pp. 10919-10934 ◽  
Author(s):  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stability Boundary ◽  
Density Functional Theory Calculations ◽  
Boundary Crossing ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Better Than

Density functional theory calculations have been performed for alkali metal encapsulated X12Y12 nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.

scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

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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