Density functional theory study of hydrogen adsorption onAl12cages

2007 ◽  
Vol 75 (19) ◽  
Author(s):  
Alexander Goldberg ◽  
Irene Yarovsky
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

Impact of position and number of boron atom substitution on hydrogen uptake capacity of Li-decorated pentalene

2017 ◽  
Vol 19 (1) ◽  
pp. 681-694 ◽  
Author(s):  
Priyanka Tavhare ◽  
Amol Deshmukh ◽  
Ajay Chaudhari
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Boron Atom ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Density Functional Theory Study ◽  
Uptake Capacity ◽  
Functional Theory

We have performed an ab initio and density functional theory study of the hydrogen adsorption on a lithium (Li)-decorated pentalene (C8H6Li2) complex.

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