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.

Energetics of magnetic states in graphene nano-triangles: An ab-initio density functional theory study

2012 ◽  
Author(s):  
Albert K. Dearden ◽  
Swastik Kar ◽  
John Hagopian ◽  
Pulickel M. Ajayan ◽  
Saroj K. Nayak
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Magnetic States

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

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