Design of Potential Hydrogen-Storage Materials Using First-Principle Density-Functional Calculations

2004 ◽  
Vol 4 (3) ◽  
pp. 471-477 ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
R. Vidya ◽  
H. Fjellvåg ◽  
A. Kjekshus
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principle ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Modeling of hydrogen storage materials by density-functional calculations

2006 ◽  
Vol 159 (1) ◽  
pp. 88-99 ◽  
Author(s):  
P. Ravindran ◽  
P. Vajeeston ◽  
R. Vidya ◽  
H. Fjellvåg ◽  
A. Kjekshus
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Designing of Inorganic Al12N12 Nanocluster with Fe, Co, Ni, Cu and Zn Metals for Efficient Hydrogen Storage Materials

2021 ◽  
Vol 20 (04) ◽  
pp. 359-375
Author(s):  
Muhammad Yasir Mehboob ◽  
Fakhar Hussain ◽  
Riaz Hussain ◽  
Shaukat Ali ◽  
Zobia Irshad ◽  
...  
Keyword(s):  
Transition Metals ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Chemical Hardness ◽  
Hydrogen Storage Materials ◽  
Late Transition Metals ◽  
Storage Materials ◽  
Late Transition ◽  
Cu And Zn

Hydrogen is considered as one of the attractive environmentally friendly materials with zero carbon emission. Hydrogen storage is still challenging for its use in various energy applications. That’s why hydrogen gained more and more attention to become a major fuel of today’s energy consumption. Therefore, nowadays, hydrogen storage materials are under extensive research. Herein, efforts are being devoted to design efficient systems which could be used for future hydrogen storage purposes. To this end, we have employed density functional theory (DFT) to optimize the geometries of the designed inorganic Al[Formula: see text]N[Formula: see text] nanoclusters with transition metals (Fe, Co, Ni, Cu and Zn). Various positions of metal encapsulated Al[Formula: see text]N[Formula: see text] are examined for efficient hydrogen adsorption. After adsorption of H2 on late transition metals encapsulated Al[Formula: see text]N[Formula: see text] nanocluster, different geometric parameters like frontier molecular orbitals, adsorption energies and nature bonding orbitals have been performed for exploring the potential of metal encapsulated for hydrogen adsorption. Moreover, molecular electrostatic potential (MEP) analysis was also performed in order to explore the different charge separation upon H2 adsorption on metals encapsulated Al[Formula: see text]N[Formula: see text] nanoclusters. Also, global indices of reactivity like ionization potential, electron affinity, electrophilic index, chemical softness and chemical hardness were also examined by using DFT. The adsorption energy results suggested encapsulation of late transition metals in Al[Formula: see text]N[Formula: see text] nanocage efficiently enhancing the adsorption capability of Al[Formula: see text]N[Formula: see text] for hydrogen adsorption. Results of all analysis suggested that our designed systems are efficient candidates for hydrogen adsorption. Thus, we recommended a novel kind of systems for hydrogen storage materials.

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