Strain and coordination effects in the adsorption properties of early transition metals: A density-functional theory study

2010 ◽  
Vol 81 (3) ◽  
Author(s):  
Sebastian Schnur ◽  
Axel Groß
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Early Transition

Cubic MgH2 stabilized by alloying with transition metals: A density functional theory study

2008 ◽  
Vol 56 (13) ◽  
pp. 2948-2954 ◽  
Author(s):  
B.R. Pauw ◽  
W.P. Kalisvaart ◽  
S.X. Tao ◽  
M.T.M. Koper ◽  
A.P.J. Jansen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

scholarly journals Adsorption properties of NO molecules on the hexagonal LaCoO3 (0 0 1) surface: a density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34714-34721 ◽  
Author(s):  
Zhijie Liu ◽  
Yanxin Wang ◽  
Hongwei Gao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Adsorption Properties ◽  
Density Functional Theory Study ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites

Six types of adsorption configurations, together with two different adsorption sites for NO adsorption on LaCoO3, were investigated via density functional theory.

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