A comparative theoretical study of metal functionalized carbon nanocones and carbon nanocone sheets as potential hydrogen storage materials

2014 ◽  
Vol 16 (36) ◽  
pp. 19333-19339 ◽  
Author(s):  
A. S. Shalabi ◽  
K. A. Soliman ◽  
H. O. Taha
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Theoretical Study ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
The State ◽  
Hydrogen Storage Materials ◽  
Functional Theory ◽  
Carbon Nanocones

The hydrogen storage of Ti functionalized carbon nanocones and carbon nanocone sheets is investigated by using the state-of-the-art density functional theory calculations.

scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

scholarly journals Theoretical study on crystal polymorphism and electronic structure of lead(ii) phthalocyanine using model dimers

RSC Advances ◽  
2017 ◽  
Vol 7 (14) ◽  
pp. 8646-8653 ◽  
Author(s):  
Nobutsugu Hamamoto ◽  
Hiromitsu Sonoda ◽  
Michinori Sumimoto ◽  
Kenji Hori ◽  
Hitoshi Fujimoto
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Crystal Polymorphism ◽  
Small Models

The polymorphism in lead(ii) phthalocyanine solids was discussed with the results of density functional theory calculations using small models.

Activation of small molecules by cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes): a theoretical study

2020 ◽  
Vol 49 (39) ◽  
pp. 13760-13772
Author(s):  
Bijoy Ghosh ◽  
Priyam Bharadwaz ◽  
Nibedita Sarkar ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations predict that skeletally substituted cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes) could be considered potential candidates for the activation of small molecules.

scholarly journals Advanced study of hydrogen storage by substitutional doping of Mn and Ti in Mg2Ni phase

2014 ◽  
Vol 5 ◽  
pp. A24 ◽  
Author(s):  
Omar Elkedim ◽  
Liwu Huang ◽  
David Bassir
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Lattice Site ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Substitutional Doping ◽  
The Stability ◽  
Ti Substitution

The substitutional doping of Mn and Ti in Mg2Ni phase has been investigated by first principles density functional theory calculations. The calculation of enthalpy of formation shows that among the four different lattice sites of Mg(6f), Mg(6i), Ni(3b) and Ni(3d) in Mg2Ni unit cell, the most preferable site of substitution of Mn in Mg2Ni lattice has been confirmed to be Mg(6i) lattice site. The most preferable site of Ti substitution in Mg2Ni lattice is Mg(6i) position and the stability of Ti-doped Mg2Ni decreases with the increase of substitution quantity of Ti for Mg.

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..

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

2020 ◽  
Vol 49 (10) ◽  
pp. 3129-3137 ◽  
Author(s):  
Jorge Juan Cabrera-Trujillo ◽  
Israel Fernández
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
Density Functional Theory Calculations ◽  
Frustrated Lewis Pairs ◽  
Functional Theory ◽  
Catalyzed Reactions ◽  
Metal Catalyzed ◽  
Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

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